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]+ 198.058336 140.3
[M+Na]+ 220.040278 148.7
[M-H]- 196.043784 144.1
[M+NH4]+ 215.084883 160.0
[M+K]+ 236.014218 146.1
[M+H-H2O]+ 180.048320 134.4
[M+HCOO]- 242.049261 159.4
[M+CH3COO]- 256.064911 184.9
[M+Na-2H]- 218.025726 142.0
[M]+ 197.05051142 142.8
[M]- 197.05160858 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.