CID 3414518

(isocyanatomethyl)cyclohexane

Structural Information

Molecular Formula
C8H13NO
SMILES
C1CCC(CC1)CN=C=O
InChI
InChI=1S/C8H13NO/c10-7-9-6-8-4-2-1-3-5-8/h8H,1-6H2
InChIKey
DUDXQIXWPJMPRQ-UHFFFAOYSA-N
Compound name
isocyanatomethylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8657
Patents

139.09972 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.106996 128.9
[M+Na]+ 162.088938 133.8
[M-H]- 138.092444 133.0
[M+NH4]+ 157.133543 150.6
[M+K]+ 178.062878 133.1
[M+H-H2O]+ 122.096980 123.0
[M+HCOO]- 184.097921 152.6
[M+CH3COO]- 198.113571 176.5
[M+Na-2H]- 160.074386 135.5
[M]+ 139.09917142 125.2
[M]- 139.10026858 125.2
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