CID 366612

4-(((4-methoxyphenyl)thio)methyl)benzoic acid

Structural Information

Molecular Formula
C15H14O3S
SMILES
COC1=CC=C(C=C1)SCC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C15H14O3S/c1-18-13-6-8-14(9-7-13)19-10-11-2-4-12(5-3-11)15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKey
MPVJYMCPFTXDOZ-UHFFFAOYSA-N
Compound name
4-[(4-methoxyphenyl)sulfanylmethyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

274.06638 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 275.07366 160.2
[M+Na]+ 297.05560 167.7
[M-H]- 273.05910 165.9
[M+NH4]+ 292.10020 176.2
[M+K]+ 313.02954 163.3
[M+H-H2O]+ 257.06364 153.1
[M+HCOO]- 319.06458 177.5
[M+CH3COO]- 333.08023 194.6
[M+Na-2H]- 295.04105 161.9
[M]+ 274.06583 163.7
[M]- 274.06693 163.7
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.