CID 130067912

1374657-50-7

Structural Information

Molecular Formula
C8H9NO3
SMILES
C1CC(=O)CC(C1)(C#N)C(=O)O
InChI
InChI=1S/C8H9NO3/c9-5-8(7(11)12)3-1-2-6(10)4-8/h1-4H2,(H,11,12)
InChIKey
AAQCXGSLMLNNOQ-UHFFFAOYSA-N
Compound name
1-cyano-3-oxocyclohexane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

167.05824 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 168.06552 134.5
[M+Na]+ 190.04746 143.6
[M-H]- 166.05096 136.9
[M+NH4]+ 185.09206 154.1
[M+K]+ 206.02140 140.9
[M+H-H2O]+ 150.05550 124.1
[M+HCOO]- 212.05644 150.8
[M+CH3COO]- 226.07209 186.9
[M+Na-2H]- 188.03291 139.2
[M]+ 167.05769 126.5
[M]- 167.05879 126.5
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

No patent data available for this compound.