CID 97457

2-cyano-2-cyclohexylideneacetic acid

Structural Information

Molecular Formula
C9H11NO2
SMILES
C1CCC(=C(C#N)C(=O)O)CC1
InChI
InChI=1S/C9H11NO2/c10-6-8(9(11)12)7-4-2-1-3-5-7/h1-5H2,(H,11,12)
InChIKey
KMAMEGWTNNOKOE-UHFFFAOYSA-N
Compound name
2-cyano-2-cyclohexylideneacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

165.07898 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 166.08626 139.8
[M+Na]+ 188.06820 148.4
[M+NH4]+ 183.11280 143.7
[M+K]+ 204.04214 140.7
[M-H]- 164.07170 132.8
[M+Na-2H]- 186.05365 140.7
[M]+ 165.07843 137.8
[M]- 165.07953 137.8
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

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