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

56
Patents

139.09972 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.106996 128.6
[M+Na]+ 162.088938 136.5
[M-H]- 138.092444 130.5
[M+NH4]+ 157.133543 147.7
[M+K]+ 178.062878 133.8
[M+H-H2O]+ 122.096980 117.5
[M+HCOO]- 184.097921 145.0
[M+CH3COO]- 198.113571 184.4
[M+Na-2H]- 160.074386 133.4
[M]+ 139.09917142 119.5
[M]- 139.10026858 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