CID 11344428

247098-17-5

Structural Information

Molecular Formula
C9H15NO3
SMILES
CCC(C(=O)OCC)C(C)(C#N)O
InChI
InChI=1S/C9H15NO3/c1-4-7(8(11)13-5-2)9(3,12)6-10/h7,12H,4-5H2,1-3H3
InChIKey
HTIIZCVGZUEJQM-UHFFFAOYSA-N
Compound name
ethyl 3-cyano-2-ethyl-3-hydroxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

185.1052 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.112476 142.7
[M+Na]+ 208.094418 150.3
[M-H]- 184.097924 142.3
[M+NH4]+ 203.139023 160.1
[M+K]+ 224.068358 150.5
[M+H-H2O]+ 168.102460 131.9
[M+HCOO]- 230.103401 158.6
[M+CH3COO]- 244.119051 193.4
[M+Na-2H]- 206.079866 145.9
[M]+ 185.10465142 139.8
[M]- 185.10574858 139.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe