PubChemLite - 920829-44-3 (C23H24N6OS)

Structural Information

Molecular Formula

SMILES

CC1=CC=C(C=C1)C2=NOC(=N2)CSC3=NN=C(N3C4=CC=C(C=C4)C)N5CCCC5

InChI

InChI=1S/C23H24N6OS/c1-16-5-9-18(10-6-16)21-24-20(30-27-21)15-31-23-26-25-22(28-13-3-4-14-28)29(23)19-11-7-17(2)8-12-19/h5-12H,3-4,13-15H2,1-2H3

InChIKey

RZEQKCPCRTWBBM-UHFFFAOYSA-N

Compound name

3-(4-methylphenyl)-5-[[4-(4-methylphenyl)-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl]sulfanylmethyl]-1,2,4-oxadiazole

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]+	433.18050	199.6
[M+Na]+	455.16244	210.9
[M-H]-	431.16594	211.1
[M+NH4]+	450.20704	206.4
[M+K]+	471.13638	204.8
[M+H-H2O]+	415.17048	189.6
[M+HCOO]-	477.17142	213.3
[M+CH3COO]-	491.18707	209.2
[M+Na-2H]-	453.14789	192.6
[M]+	432.17267	204.8
[M]-	432.17377	204.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

433.18050

199.6

[M+Na]+

455.16244

210.9

[M-H]-

431.16594

211.1

[M+NH4]+

450.20704

206.4

[M+K]+

471.13638

204.8

[M+H-H2O]+

415.17048

189.6

[M+HCOO]-

477.17142

213.3

[M+CH3COO]-

491.18707

209.2

[M+Na-2H]-

453.14789

192.6

[M]+

432.17267

204.8

[M]-

432.17377

204.8

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

920829-44-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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