CID 875824

4-[(phenylsulfanyl)methyl]benzoic acid

Structural Information

Molecular Formula
C14H12O2S
SMILES
C1=CC=C(C=C1)SCC2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H12O2S/c15-14(16)12-8-6-11(7-9-12)10-17-13-4-2-1-3-5-13/h1-9H,10H2,(H,15,16)
InChIKey
PPCGTVWKHISHFJ-UHFFFAOYSA-N
Compound name
4-(phenylsulfanylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

51
Patents

244.0558 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.063076 152.6
[M+Na]+ 267.045018 159.9
[M-H]- 243.048524 158.1
[M+NH4]+ 262.089623 169.6
[M+K]+ 283.018958 155.1
[M+H-H2O]+ 227.053060 145.8
[M+HCOO]- 289.054001 170.0
[M+CH3COO]- 303.069651 188.4
[M+Na-2H]- 265.030466 155.4
[M]+ 244.05525142 154.0
[M]- 244.05634858 154.0
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

patents stripe