CID 49858229

28381-57-9

Structural Information

Molecular Formula
C7H13NO3S
SMILES
COC(=O)[C@H](CCSC)NC=O
InChI
InChI=1S/C7H13NO3S/c1-11-7(10)6(8-5-9)3-4-12-2/h5-6H,3-4H2,1-2H3,(H,8,9)/t6-/m0/s1
InChIKey
RNIOGTYYPVIKRQ-LURJTMIESA-N
Compound name
methyl (2S)-2-formamido-4-methylsulfanylbutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

191.06161 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.068886 141.5
[M+Na]+ 214.050828 147.2
[M-H]- 190.054334 141.6
[M+NH4]+ 209.095433 161.0
[M+K]+ 230.024768 146.5
[M+H-H2O]+ 174.058870 135.7
[M+HCOO]- 236.059811 159.4
[M+CH3COO]- 250.075461 184.0
[M+Na-2H]- 212.036276 142.6
[M]+ 191.06106142 145.8
[M]- 191.06215858 145.8
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