CID 6338441

(2r)-2-formamido-3-methyl-3-sulfanylbutanoic acid

Structural Information

Molecular Formula
C6H11NO3S
SMILES
CC(C)([C@@H](C(=O)O)NC=O)S
InChI
InChI=1S/C6H11NO3S/c1-6(2,11)4(5(9)10)7-3-8/h3-4,11H,1-2H3,(H,7,8)(H,9,10)/t4-/m1/s1
InChIKey
ANCLDHSEMKEXLS-SCSAIBSYSA-N
Compound name
(2R)-2-formamido-3-methyl-3-sulfanylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

177.04596 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.053236 137.3
[M+Na]+ 200.035178 143.2
[M-H]- 176.038684 136.3
[M+NH4]+ 195.079783 156.6
[M+K]+ 216.009118 142.2
[M+H-H2O]+ 160.043220 132.5
[M+HCOO]- 222.044161 152.5
[M+CH3COO]- 236.059811 179.3
[M+Na-2H]- 198.020626 139.2
[M]+ 177.04541142 138.9
[M]- 177.04650858 138.9
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