CID 366568

Nsc635194

Structural Information

Molecular Formula
C16H14O4S
SMILES
COC(=O)C1=CC=C(C=C1)CSC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C16H14O4S/c1-20-16(19)12-8-6-11(7-9-12)10-21-14-5-3-2-4-13(14)15(17)18/h2-9H,10H2,1H3,(H,17,18)
InChIKey
IUSQEZWGOIQHBW-UHFFFAOYSA-N
Compound name
2-[(4-methoxycarbonylphenyl)methylsulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

302.06128 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.06856 167.4
[M+Na]+ 325.05050 174.2
[M-H]- 301.05400 172.9
[M+NH4]+ 320.09510 181.9
[M+K]+ 341.02444 170.2
[M+H-H2O]+ 285.05854 160.0
[M+HCOO]- 347.05948 183.6
[M+CH3COO]- 361.07513 199.1
[M+Na-2H]- 323.03595 167.7
[M]+ 302.06073 171.3
[M]- 302.06183 171.3
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.