CID 13548136

4-(hydroxymethyl)cyclohexane-1-carbonitrile

Structural Information

Molecular Formula
C8H13NO
SMILES
C1CC(CCC1CO)C#N
InChI
InChI=1S/C8H13NO/c9-5-7-1-3-8(6-10)4-2-7/h7-8,10H,1-4,6H2
InChIKey
GRPCILYSCDCPJA-UHFFFAOYSA-N
Compound name
4-(hydroxymethyl)cyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

49
Patents

139.09972 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.10700 128.6
[M+Na]+ 162.08894 136.5
[M-H]- 138.09244 130.5
[M+NH4]+ 157.13354 147.7
[M+K]+ 178.06288 133.8
[M+H-H2O]+ 122.09698 117.5
[M+HCOO]- 184.09792 145.0
[M+CH3COO]- 198.11357 184.4
[M+Na-2H]- 160.07439 133.4
[M]+ 139.09917 119.5
[M]- 139.10027 119.5
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

patents stripe