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 135.0
[M+Na]+ 190.04746 144.2
[M+NH4]+ 185.09206 140.0
[M+K]+ 206.02140 135.3
[M-H]- 166.05096 127.8
[M+Na-2H]- 188.03291 137.6
[M]+ 167.05769 133.3
[M]- 167.05879 133.3
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.