CID 824427

2-[(2-methylphenyl)sulfanyl]acetic acid

Structural Information

Molecular Formula
C9H10O2S
SMILES
CC1=CC=CC=C1SCC(=O)O
InChI
InChI=1S/C9H10O2S/c1-7-4-2-3-5-8(7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
VTRSJSNKSMEVPO-UHFFFAOYSA-N
Compound name
2-(2-methylphenyl)sulfanylacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

355
Patents

182.04015 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.047426 136.2
[M+Na]+ 205.029368 144.1
[M-H]- 181.032874 138.9
[M+NH4]+ 200.073973 156.1
[M+K]+ 221.003308 141.2
[M+H-H2O]+ 165.037410 130.8
[M+HCOO]- 227.038351 153.5
[M+CH3COO]- 241.054001 177.6
[M+Na-2H]- 203.014816 138.8
[M]+ 182.03960142 138.3
[M]- 182.04069858 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