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

1
Annotation Hits: 0
References: 577
Patents: 157.0739 Da
Monoisotopic Mass: -0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	158.08118	132.1
[M+Na]+	180.06312	140.2
[M-H]-	156.06662	131.7
[M+NH4]+	175.10772	150.4
[M+K]+	196.03706	140.3
[M+H-H2O]+	140.07116	120.9
[M+HCOO]-	202.07210	149.9
[M+CH3COO]-	216.08775	187.7
[M+Na-2H]-	178.04857	135.8
[M]+	157.07335	129.0
[M]-	157.07445	129.0

Literature stripe

literature stripe

Patent stripe

patents stripe