CID 7131037

2-{[(thiophen-3-yl)methyl]sulfanyl}benzoic acid

Structural Information

Molecular Formula
C12H10O2S2
SMILES
C1=CC=C(C(=C1)C(=O)O)SCC2=CSC=C2
InChI
InChI=1S/C12H10O2S2/c13-12(14)10-3-1-2-4-11(10)16-8-9-5-6-15-7-9/h1-7H,8H2,(H,13,14)
InChIKey
ZNSHPJTYGIZOKH-UHFFFAOYSA-N
Compound name
2-(thiophen-3-ylmethylsulfanyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.01222 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.019496 153.3
[M+Na]+ 273.001438 162.0
[M-H]- 249.004944 159.1
[M+NH4]+ 268.046043 172.4
[M+K]+ 288.975378 156.7
[M+H-H2O]+ 233.009480 147.8
[M+HCOO]- 295.010421 166.7
[M+CH3COO]- 309.026071 187.1
[M+Na-2H]- 270.986886 152.7
[M]+ 250.01167142 156.0
[M]- 250.01276858 156.0
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.