CID 467917

Nsc679825

Structural Information

Molecular Formula
C13H17NO3S
SMILES
CC[C@H](C)C(C(=O)O)NC(=O)C1=CC=CC=C1S
InChI
InChI=1S/C13H17NO3S/c1-3-8(2)11(13(16)17)14-12(15)9-6-4-5-7-10(9)18/h4-8,11,18H,3H2,1-2H3,(H,14,15)(H,16,17)/t8-,11?/m0/s1
InChIKey
VFRUSKMVXMIITO-YMNIQAILSA-N
Compound name
(3S)-3-methyl-2-[(2-sulfanylbenzoyl)amino]pentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

267.09293 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.10021 161.2
[M+Na]+ 290.08215 165.6
[M-H]- 266.08565 163.1
[M+NH4]+ 285.12675 176.8
[M+K]+ 306.05609 163.1
[M+H-H2O]+ 250.09019 154.6
[M+HCOO]- 312.09113 175.4
[M+CH3COO]- 326.10678 197.9
[M+Na-2H]- 288.06760 159.0
[M]+ 267.09238 162.8
[M]- 267.09348 162.8
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

No patent data available for this compound.