PubChemLite - 4-thiazoleacetic acid, 2-[[[[5-(1-phenoxyethyl)-4-phenyl-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]-, ethyl ester (C25H25N5O4S2)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC1=CSC(=N1)NC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C(C)OC4=CC=CC=C4

InChI

InChI=1S/C25H25N5O4S2/c1-3-33-22(32)14-18-15-35-24(26-18)27-21(31)16-36-25-29-28-23(30(25)19-10-6-4-7-11-19)17(2)34-20-12-8-5-9-13-20/h4-13,15,17H,3,14,16H2,1-2H3,(H,26,27,31)

InChIKey

IMPYAHYVDVSBIP-UHFFFAOYSA-N

Compound name

ethyl 2-[2-[[2-[[5-(1-phenoxyethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]-1,3-thiazol-4-yl]acetate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	524.14208	218.6
[M+Na]+	546.12402	225.5
[M-H]-	522.12752	227.6
[M+NH4]+	541.16862	223.2
[M+K]+	562.09796	219.5
[M+H-H2O]+	506.13206	209.5
[M+HCOO]-	568.13300	229.5
[M+CH3COO]-	582.14865	225.7
[M+Na-2H]-	544.10947	214.7
[M]+	523.13425	227.4
[M]-	523.13535	227.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.14208

218.6

[M+Na]+

546.12402

225.5

[M-H]-

522.12752

227.6

[M+NH4]+

541.16862

223.2

[M+K]+

562.09796

219.5

[M+H-H2O]+

506.13206

209.5

[M+HCOO]-

568.13300

229.5

[M+CH3COO]-

582.14865

225.7

[M+Na-2H]-

544.10947

214.7

[M]+

523.13425

227.4

[M]-

523.13535

227.4

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

4-thiazoleacetic acid, 2-[[[[5-(1-phenoxyethyl)-4-phenyl-4h-1,2,4-triazol-3-yl]thio]acetyl]amino]-, ethyl ester

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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