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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	268.100206	161.2
[M+Na]+	290.082148	165.6
[M-H]-	266.085654	163.1
[M+NH4]+	285.126753	176.8
[M+K]+	306.056088	163.1
[M+H-H2O]+	250.090190	154.6
[M+HCOO]-	312.091131	175.4
[M+CH3COO]-	326.106781	197.9
[M+Na-2H]-	288.067596	159.0
[M]+	267.09238142	162.8
[M]-	267.09347858	162.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.