CID 98774

N-benzoyl-l-methionine

Structural Information

Molecular Formula
C12H15NO3S
SMILES
CSCC[C@@H](C(=O)O)NC(=O)C1=CC=CC=C1
InChI
InChI=1S/C12H15NO3S/c1-17-8-7-10(12(15)16)13-11(14)9-5-3-2-4-6-9/h2-6,10H,7-8H2,1H3,(H,13,14)(H,15,16)/t10-/m0/s1
InChIKey
PPFRJEXUPZWQPI-JTQLQIEISA-N
Compound name
(2S)-2-benzamido-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

235
Patents

253.07727 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.084546 157.4
[M+Na]+ 276.066488 161.7
[M-H]- 252.069994 159.0
[M+NH4]+ 271.111093 173.4
[M+K]+ 292.040428 158.8
[M+H-H2O]+ 236.074530 150.6
[M+HCOO]- 298.075471 173.0
[M+CH3COO]- 312.091121 192.7
[M+Na-2H]- 274.051936 157.4
[M]+ 253.07672142 158.8
[M]- 253.07781858 158.8
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