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

82
Patents

141.07898 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 142.086256 128.5
[M+Na]+ 164.068198 136.9
[M-H]- 140.071704 128.1
[M+NH4]+ 159.112803 147.4
[M+K]+ 180.042138 136.0
[M+H-H2O]+ 124.076240 117.5
[M+HCOO]- 186.077181 147.1
[M+CH3COO]- 200.092831 185.8
[M+Na-2H]- 162.053646 133.5
[M]+ 141.07843142 124.9
[M]- 141.07952858 124.9
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

patents stripe