CID 5852

D-penicillamine

Structural Information

Molecular Formula

C₅H₁₁NO₂S

SMILES

CC(C)([C@H](C(=O)O)N)S

InChI

InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)/t3-/m0/s1

InChIKey

VVNCNSJFMMFHPL-VKHMYHEASA-N

Compound name

(2S)-2-amino-3-methyl-3-sulfanylbutanoic acid

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 8415
References: 75159
Patents: 149.05106 Da
Monoisotopic Mass: -1.8
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]+	150.05834	131.3
[M+Na]+	172.04028	137.5
[M-H]-	148.04378	130.0
[M+NH4]+	167.08488	151.6
[M+K]+	188.01422	136.5
[M+H-H2O]+	132.04832	126.8
[M+HCOO]-	194.04926	145.7
[M+CH3COO]-	208.06491	174.6
[M+Na-2H]-	170.02573	132.4
[M]+	149.05051	130.7
[M]-	149.05161	130.7

Literature stripe

literature stripe

Patent stripe

patents stripe