CID 366619

Nsc635245

Structural Information

Molecular Formula
C17H16O4S
SMILES
CCOC(=O)C1=CC=C(C=C1)CSC2=CC=CC=C2C(=O)O
InChI
InChI=1S/C17H16O4S/c1-2-21-17(20)13-9-7-12(8-10-13)11-22-15-6-4-3-5-14(15)16(18)19/h3-10H,2,11H2,1H3,(H,18,19)
InChIKey
ZEGMHMKRUZZFSH-UHFFFAOYSA-N
Compound name
2-[(4-ethoxycarbonylphenyl)methylsulfanyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.07693 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.08421 171.9
[M+Na]+ 339.06615 178.2
[M-H]- 315.06965 177.2
[M+NH4]+ 334.11075 185.8
[M+K]+ 355.04009 174.0
[M+H-H2O]+ 299.07419 164.2
[M+HCOO]- 361.07513 187.8
[M+CH3COO]- 375.09078 202.1
[M+Na-2H]- 337.05160 171.6
[M]+ 316.07638 176.1
[M]- 316.07748 176.1
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.