CID 875824

88382-49-4

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
1
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]+ 245.06308 152.5
[M+Na]+ 267.04502 166.5
[M+NH4]+ 262.08962 161.7
[M+K]+ 283.01896 157.0
[M-H]- 243.04852 157.0
[M+Na-2H]- 265.03047 161.4
[M]+ 244.05525 156.3
[M]- 244.05635 156.3
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

patents stripe