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]+ 251.01950 153.3
[M+Na]+ 273.00144 162.0
[M-H]- 249.00494 159.1
[M+NH4]+ 268.04604 172.4
[M+K]+ 288.97538 156.7
[M+H-H2O]+ 233.00948 147.8
[M+HCOO]- 295.01042 166.7
[M+CH3COO]- 309.02607 187.1
[M+Na-2H]- 270.98689 152.7
[M]+ 250.01167 156.0
[M]- 250.01277 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.