CID 54152078

4-methyl-2-(methylsulfanyl)benzoic acid

Structural Information

Molecular Formula
C9H10O2S
SMILES
CC1=CC(=C(C=C1)C(=O)O)SC
InChI
InChI=1S/C9H10O2S/c1-6-3-4-7(9(10)11)8(5-6)12-2/h3-5H,1-2H3,(H,10,11)
InChIKey
OILGTXWBDXWBIK-UHFFFAOYSA-N
Compound name
4-methyl-2-methylsulfanylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

182.04015 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.047426 135.3
[M+Na]+ 205.029368 144.1
[M-H]- 181.032874 138.4
[M+NH4]+ 200.073973 155.5
[M+K]+ 221.003308 141.2
[M+H-H2O]+ 165.037410 130.2
[M+HCOO]- 227.038351 152.6
[M+CH3COO]- 241.054001 178.8
[M+Na-2H]- 203.014816 137.3
[M]+ 182.03960142 137.8
[M]- 182.04069858 137.8
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