CID 79713

6-cyanohexanoic acid

Structural Information

Molecular Formula
C7H11NO2
SMILES
C(CCC#N)CCC(=O)O
InChI
InChI=1S/C7H11NO2/c8-6-4-2-1-3-5-7(9)10/h1-5H2,(H,9,10)
InChIKey
INHNHRQXVDVIDZ-UHFFFAOYSA-N
Compound name
6-cyanohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

61
Patents

141.07898 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.08626 130.4
[M+Na]+ 164.06820 139.4
[M+NH4]+ 159.11280 133.9
[M+K]+ 180.04214 131.6
[M-H]- 140.07170 121.9
[M+Na-2H]- 162.05365 131.0
[M]+ 141.07843 128.1
[M]- 141.07953 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.