CID 130211

124529-02-8

Structural Information

Molecular Formula
C7H13NO3S
SMILES
CC(C)C(=O)N[C@@H](CS)C(=O)O
InChI
InChI=1S/C7H13NO3S/c1-4(2)6(9)8-5(3-12)7(10)11/h4-5,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKey
BWBQXMAXLAHHTK-YFKPBYRVSA-N
Compound name
(2R)-2-(2-methylpropanoylamino)-3-sulfanylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

20
References

491
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 142.4
[M+Na]+ 214.050828 147.1
[M-H]- 190.054334 141.2
[M+NH4]+ 209.095433 161.0
[M+K]+ 230.024768 146.5
[M+H-H2O]+ 174.058870 137.0
[M+HCOO]- 236.059811 156.7
[M+CH3COO]- 250.075461 183.3
[M+Na-2H]- 212.036276 140.7
[M]+ 191.06106142 143.6
[M]- 191.06215858 143.6
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