CID 6993423

N-benzoyl-l-methionine methyl ester

Structural Information

Molecular Formula
C13H17NO3S
SMILES
COC(=O)[C@H](CCSC)NC(=O)C1=CC=CC=C1
InChI
InChI=1S/C13H17NO3S/c1-17-13(16)11(8-9-18-2)14-12(15)10-6-4-3-5-7-10/h3-7,11H,8-9H2,1-2H3,(H,14,15)/t11-/m0/s1
InChIKey
GDYWLOSEHSCOED-NSHDSACASA-N
Compound name
methyl (2S)-2-benzamido-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

267.09293 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.100206 162.0
[M+Na]+ 290.082148 166.5
[M-H]- 266.085654 165.0
[M+NH4]+ 285.126753 178.3
[M+K]+ 306.056088 164.2
[M+H-H2O]+ 250.090190 154.8
[M+HCOO]- 312.091131 178.9
[M+CH3COO]- 326.106781 197.5
[M+Na-2H]- 288.067596 162.0
[M]+ 267.09238142 165.6
[M]- 267.09347858 165.6
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