PubChemLite - Thiadiazolyl compound, 37 (C25H19Cl2N3O3S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)C2=C(SN=N2)SCC(=O)NC3=C(C=C(C=C3)C4=CC=C(C=C4)CC(=O)O)Cl)Cl

InChI

InChI=1S/C25H19Cl2N3O3S2/c1-14-2-8-18(19(26)10-14)24-25(35-30-29-24)34-13-22(31)28-21-9-7-17(12-20(21)27)16-5-3-15(4-6-16)11-23(32)33/h2-10,12H,11,13H2,1H3,(H,28,31)(H,32,33)

InChIKey

UDTVMTVICUTHFZ-UHFFFAOYSA-N

Compound name

2-[4-[3-chloro-4-[[2-[4-(2-chloro-4-methylphenyl)thiadiazol-5-yl]sulfanylacetyl]amino]phenyl]phenyl]acetic acid

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]+	544.03178	218.3
[M+Na]+	566.01372	227.0
[M-H]-	542.01722	227.4
[M+NH4]+	561.05832	224.2
[M+K]+	581.98766	217.7
[M+H-H2O]+	526.02176	210.8
[M+HCOO]-	588.02270	219.1
[M+CH3COO]-	602.03835	225.3
[M+Na-2H]-	563.99917	213.9
[M]+	543.02395	226.2
[M]-	543.02505	226.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.03178

218.3

[M+Na]+

566.01372

227.0

[M-H]-

542.01722

227.4

[M+NH4]+

561.05832

224.2

[M+K]+

581.98766

217.7

[M+H-H2O]+

526.02176

210.8

[M+HCOO]-

588.02270

219.1

[M+CH3COO]-

602.03835

225.3

[M+Na-2H]-

563.99917

213.9

[M]+

543.02395

226.2

[M]-

543.02505

226.2

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

Thiadiazolyl compound, 37

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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