CID 16227932

930395-78-1

Structural Information

Molecular Formula
C11H9NO2S2
SMILES
C1=CC(=CC=C1C(=O)O)SCC2=CSC=N2
InChI
InChI=1S/C11H9NO2S2/c13-11(14)8-1-3-10(4-2-8)16-6-9-5-15-7-12-9/h1-5,7H,6H2,(H,13,14)
InChIKey
FSDWCUKDFDYRLH-UHFFFAOYSA-N
Compound name
4-(1,3-thiazol-4-ylmethylsulfanyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

251.00748 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.014756 152.0
[M+Na]+ 273.996698 161.2
[M-H]- 250.000204 156.6
[M+NH4]+ 269.041303 169.7
[M+K]+ 289.970638 156.0
[M+H-H2O]+ 234.004740 145.9
[M+HCOO]- 296.005681 164.5
[M+CH3COO]- 310.021331 164.0
[M+Na-2H]- 271.982146 151.8
[M]+ 251.00693142 154.8
[M]- 251.00802858 154.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.