CID 2760068

728918-90-9

Structural Information

Molecular Formula
C14H12O2S
SMILES
CSC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C14H12O2S/c1-17-13-8-6-11(7-9-13)10-2-4-12(5-3-10)14(15)16/h2-9H,1H3,(H,15,16)
InChIKey
BXTOMBLVPMYFNH-UHFFFAOYSA-N
Compound name
4-(4-methylsulfanylphenyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

244.0558 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.06308 152.6
[M+Na]+ 267.04502 166.9
[M+NH4]+ 262.08962 161.7
[M+K]+ 283.01896 157.6
[M-H]- 243.04852 157.1
[M+Na-2H]- 265.03047 161.2
[M]+ 244.05525 156.5
[M]- 244.05635 156.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe