CID 108218

103974-29-4

Structural Information

Molecular Formula
C7H12N2O4S
SMILES
CC(=O)N[C@@H](CSC(=O)NC)C(=O)O
InChI
InChI=1S/C7H12N2O4S/c1-4(10)9-5(6(11)12)3-14-7(13)8-2/h5H,3H2,1-2H3,(H,8,13)(H,9,10)(H,11,12)/t5-/m0/s1
InChIKey
MXRPNYMMDLFYDL-YFKPBYRVSA-N
Compound name
(2R)-2-acetamido-3-(methylcarbamoylsulfanyl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

33
References

601
Patents

220.05177 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 221.05905 148.4
[M+Na]+ 243.04099 152.4
[M-H]- 219.04449 147.0
[M+NH4]+ 238.08559 165.3
[M+K]+ 259.01493 151.6
[M+H-H2O]+ 203.04903 142.2
[M+HCOO]- 265.04997 164.0
[M+CH3COO]- 279.06562 188.3
[M+Na-2H]- 241.02644 147.2
[M]+ 220.05122 149.2
[M]- 220.05232 149.2
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