CID 22163512

1-isocyanatocyclohexane-1-carbonitrile

Structural Information

Molecular Formula
C8H10N2O
SMILES
C1CCC(CC1)(C#N)N=C=O
InChI
InChI=1S/C8H10N2O/c9-6-8(10-7-11)4-2-1-3-5-8/h1-5H2
InChIKey
WVODAXIDRUMSPB-UHFFFAOYSA-N
Compound name
1-isocyanatocyclohexane-1-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

150.07932 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 151.08660 131.2
[M+Na]+ 173.06854 139.7
[M-H]- 149.07204 135.5
[M+NH4]+ 168.11314 152.2
[M+K]+ 189.04248 137.0
[M+H-H2O]+ 133.07658 119.6
[M+HCOO]- 195.07752 151.4
[M+CH3COO]- 209.09317 189.9
[M+Na-2H]- 171.05399 138.5
[M]+ 150.07877 123.3
[M]- 150.07987 123.3
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