CID 12360406

2-cyanoethyl 3-oxobutanoate

Structural Information

Molecular Formula
C7H9NO3
SMILES
CC(=O)CC(=O)OCCC#N
InChI
InChI=1S/C7H9NO3/c1-6(9)5-7(10)11-4-2-3-8/h2,4-5H2,1H3
InChIKey
SWJVFAOGXDGTCX-UHFFFAOYSA-N
Compound name
2-cyanoethyl 3-oxobutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

401
Patents

155.05824 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.06552 130.1
[M+Na]+ 178.04746 138.8
[M-H]- 154.05096 131.0
[M+NH4]+ 173.09206 149.0
[M+K]+ 194.02140 139.1
[M+H-H2O]+ 138.05550 118.8
[M+HCOO]- 200.05644 149.5
[M+CH3COO]- 214.07209 189.3
[M+Na-2H]- 176.03291 134.4
[M]+ 155.05769 128.1
[M]- 155.05879 128.1
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