CID 366616

Nsc635242

Structural Information

Molecular Formula
C15H12O4S
SMILES
C1=CC=C(C(=C1)C(=O)O)SCC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C15H12O4S/c16-14(17)11-7-5-10(6-8-11)9-20-13-4-2-1-3-12(13)15(18)19/h1-8H,9H2,(H,16,17)(H,18,19)
InChIKey
FEKNYEGSTITPAI-UHFFFAOYSA-N
Compound name
2-[(4-carboxyphenyl)methylsulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

288.04562 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.05290 162.8
[M+Na]+ 311.03484 169.5
[M-H]- 287.03834 167.0
[M+NH4]+ 306.07944 177.1
[M+K]+ 327.00878 164.8
[M+H-H2O]+ 271.04288 155.8
[M+HCOO]- 333.04382 177.8
[M+CH3COO]- 347.05947 194.4
[M+Na-2H]- 309.02029 163.2
[M]+ 288.04507 164.6
[M]- 288.04617 164.6
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.