CID 4962349

3-[(methylsulfanyl)methyl]benzoic acid

Structural Information

Molecular Formula
C9H10O2S
SMILES
CSCC1=CC(=CC=C1)C(=O)O
InChI
InChI=1S/C9H10O2S/c1-12-6-7-3-2-4-8(5-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
OSXILDVPLLSASE-UHFFFAOYSA-N
Compound name
3-(methylsulfanylmethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

182.04015 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.04743 136.2
[M+Na]+ 205.02937 144.1
[M-H]- 181.03287 138.9
[M+NH4]+ 200.07397 156.1
[M+K]+ 221.00331 141.2
[M+H-H2O]+ 165.03741 130.8
[M+HCOO]- 227.03835 153.5
[M+CH3COO]- 241.05400 177.6
[M+Na-2H]- 203.01482 138.8
[M]+ 182.03960 138.3
[M]- 182.04070 138.3
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