CID 43784

Brn 1985893

Structural Information

Molecular Formula
C10H18N2O4S
SMILES
CC(C)CNC(=O)SC[C@@H](C(=O)O)NC(=O)C
InChI
InChI=1S/C10H18N2O4S/c1-6(2)4-11-10(16)17-5-8(9(14)15)12-7(3)13/h6,8H,4-5H2,1-3H3,(H,11,16)(H,12,13)(H,14,15)/t8-/m0/s1
InChIKey
HRMGVQDWSIWRBD-QMMMGPOBSA-N
Compound name
(2R)-2-acetamido-3-(2-methylpropylcarbamoylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.09872 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.10600 161.9
[M+Na]+ 285.08794 164.3
[M-H]- 261.09144 159.9
[M+NH4]+ 280.13254 177.0
[M+K]+ 301.06188 163.5
[M+H-H2O]+ 245.09598 155.3
[M+HCOO]- 307.09692 175.5
[M+CH3COO]- 321.11257 198.3
[M+Na-2H]- 283.07339 158.2
[M]+ 262.09817 163.2
[M]- 262.09927 163.2
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.