CID 19927090

6-cyano-3-oxohexanoate

Structural Information

Molecular Formula
C7H9NO3
SMILES
C(CC#N)CC(=O)CC(=O)O
InChI
InChI=1S/C7H9NO3/c8-4-2-1-3-6(9)5-7(10)11/h1-3,5H2,(H,10,11)
InChIKey
UWPWZRNQCDVCKT-UHFFFAOYSA-N
Compound name
6-cyano-3-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

155.05824 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.065516 131.5
[M+Na]+ 178.047458 139.8
[M-H]- 154.050964 131.1
[M+NH4]+ 173.092063 149.7
[M+K]+ 194.021398 139.3
[M+H-H2O]+ 138.055500 120.4
[M+HCOO]- 200.056441 149.5
[M+CH3COO]- 214.072091 187.5
[M+Na-2H]- 176.032906 135.2
[M]+ 155.05769142 127.9
[M]- 155.05878858 127.9
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