CID 151021749

1-(isocyanatomethyl)cyclohex-1-ene

Structural Information

Molecular Formula
C8H11NO
SMILES
C1CCC(=CC1)CN=C=O
InChI
InChI=1S/C8H11NO/c10-7-9-6-8-4-2-1-3-5-8/h4H,1-3,5-6H2
InChIKey
LYFCAQKUWRJORT-UHFFFAOYSA-N
Compound name
1-(isocyanatomethyl)cyclohexene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

137.08406 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.091336 127.0
[M+Na]+ 160.073278 132.9
[M-H]- 136.076784 131.4
[M+NH4]+ 155.117883 148.9
[M+K]+ 176.047218 132.0
[M+H-H2O]+ 120.081320 121.0
[M+HCOO]- 182.082261 152.2
[M+CH3COO]- 196.097911 176.1
[M+Na-2H]- 158.058726 134.6
[M]+ 137.08351142 124.7
[M]- 137.08460858 124.7
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