CID 405995

Methyl n-(2-mercaptobenzoyl)-beta-alaninate

Structural Information

Molecular Formula
C11H13NO3S
SMILES
COC(=O)CCNC(=O)C1=CC=CC=C1S
InChI
InChI=1S/C11H13NO3S/c1-15-10(13)6-7-12-11(14)8-4-2-3-5-9(8)16/h2-5,16H,6-7H2,1H3,(H,12,14)
InChIKey
FGOMGUDFRABOMN-UHFFFAOYSA-N
Compound name
methyl 3-[(2-sulfanylbenzoyl)amino]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

239.06161 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.06889 152.2
[M+Na]+ 262.05083 158.7
[M-H]- 238.05433 155.8
[M+NH4]+ 257.09543 169.9
[M+K]+ 278.02477 156.4
[M+H-H2O]+ 222.05887 145.5
[M+HCOO]- 284.05981 170.7
[M+CH3COO]- 298.07546 191.8
[M+Na-2H]- 260.03628 153.6
[M]+ 239.06106 156.0
[M]- 239.06216 156.0
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.