CID 2733879

141942-85-0

Structural Information

Molecular Formula
C7H11NO3
SMILES
CCOC(=O)C[C@@H](CC#N)O
InChI
InChI=1S/C7H11NO3/c1-2-11-7(10)5-6(9)3-4-8/h6,9H,2-3,5H2,1H3/t6-/m1/s1
InChIKey
LOQFROBMBSKWQY-ZCFIWIBFSA-N
Compound name
ethyl (3R)-4-cyano-3-hydroxybutanoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

620
Patents

157.0739 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 158.081176 132.1
[M+Na]+ 180.063118 140.2
[M-H]- 156.066624 131.7
[M+NH4]+ 175.107723 150.4
[M+K]+ 196.037058 140.3
[M+H-H2O]+ 140.071160 120.9
[M+HCOO]- 202.072101 149.9
[M+CH3COO]- 216.087751 187.7
[M+Na-2H]- 178.048566 135.8
[M]+ 157.07335142 129.0
[M]- 157.07444858 129.0
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