CID 439750

4289-98-9

Structural Information

Molecular Formula
C6H11NO3S
SMILES
CSCC[C@@H](C(=O)O)NC=O
InChI
InChI=1S/C6H11NO3S/c1-11-3-2-5(6(9)10)7-4-8/h4-5H,2-3H2,1H3,(H,7,8)(H,9,10)/t5-/m0/s1
InChIKey
PYUSHNKNPOHWEZ-YFKPBYRVSA-N
Compound name
(2S)-2-formamido-4-methylsulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

584
References

21994
Patents

177.04596 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.053236 137.2
[M+Na]+ 200.035178 142.8
[M-H]- 176.038684 136.0
[M+NH4]+ 195.079783 156.4
[M+K]+ 216.009118 141.4
[M+H-H2O]+ 160.043220 131.7
[M+HCOO]- 222.044161 153.9
[M+CH3COO]- 236.059811 179.1
[M+Na-2H]- 198.020626 138.3
[M]+ 177.04541142 139.3
[M]- 177.04650858 139.3
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