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

77022
Patents

149.05106 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.