CID 13171869

4-methyl-2-(phenylsulfanyl)benzoic acid

Structural Information

Molecular Formula
C14H12O2S
SMILES
CC1=CC(=C(C=C1)C(=O)O)SC2=CC=CC=C2
InChI
InChI=1S/C14H12O2S/c1-10-7-8-12(14(15)16)13(9-10)17-11-5-3-2-4-6-11/h2-9H,1H3,(H,15,16)
InChIKey
PREFCHUEVYJUBS-UHFFFAOYSA-N
Compound name
4-methyl-2-phenylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

244.0558 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.06308 152.1
[M+Na]+ 267.04502 160.3
[M-H]- 243.04852 158.0
[M+NH4]+ 262.08962 169.4
[M+K]+ 283.01896 155.5
[M+H-H2O]+ 227.05306 145.5
[M+HCOO]- 289.05400 169.5
[M+CH3COO]- 303.06965 189.6
[M+Na-2H]- 265.03047 154.3
[M]+ 244.05525 153.9
[M]- 244.05635 153.9
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.