CID 10329618

S-methyl-d-penicillamine

Structural Information

Molecular Formula
C6H13NO2S
SMILES
CC(C)([C@H](C(=O)O)N)SC
InChI
InChI=1S/C6H13NO2S/c1-6(2,10-3)4(7)5(8)9/h4H,7H2,1-3H3,(H,8,9)/t4-/m0/s1
InChIKey
XSMLYGQTOGLZDA-BYPYZUCNSA-N
Compound name
(2S)-2-amino-3-methyl-3-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

163.0667 Da
Monoisotopic Mass

-2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.07398 135.7
[M+Na]+ 186.05592 141.5
[M-H]- 162.05942 134.2
[M+NH4]+ 181.10052 155.5
[M+K]+ 202.02986 140.3
[M+H-H2O]+ 146.06396 131.1
[M+HCOO]- 208.06490 149.8
[M+CH3COO]- 222.08055 177.6
[M+Na-2H]- 184.04137 136.4
[M]+ 163.06615 135.6
[M]- 163.06725 135.6
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