CID 75481794

Methyl 2-amino-3-(methylsulfanyl)benzoate hydrochloride

Structural Information

Molecular Formula
C9H11NO2S
SMILES
COC(=O)C1=C(C(=CC=C1)SC)N
InChI
InChI=1S/C9H11NO2S/c1-12-9(11)6-4-3-5-7(13-2)8(6)10/h3-5H,10H2,1-2H3
InChIKey
XNUQKPCDNNWYKM-UHFFFAOYSA-N
Compound name
methyl 2-amino-3-methylsulfanylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.05106 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.05834 140.3
[M+Na]+ 220.04028 148.7
[M-H]- 196.04378 144.1
[M+NH4]+ 215.08488 160.0
[M+K]+ 236.01422 146.1
[M+H-H2O]+ 180.04832 134.4
[M+HCOO]- 242.04926 159.4
[M+CH3COO]- 256.06491 184.9
[M+Na-2H]- 218.02573 142.0
[M]+ 197.05051 142.8
[M]- 197.05161 142.8
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

No patent data available for this compound.