CID 63109960

4-(isocyanatomethyl)cyclohex-1-ene

Structural Information

Molecular Formula
C8H11NO
SMILES
C1CC(CC=C1)CN=C=O
InChI
InChI=1S/C8H11NO/c10-7-9-6-8-4-2-1-3-5-8/h1-2,8H,3-6H2
InChIKey
YXECUWXYZZZJNN-UHFFFAOYSA-N
Compound name
4-(isocyanatomethyl)cyclohexene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

137.08406 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.09134 127.0
[M+Na]+ 160.07328 132.9
[M-H]- 136.07678 131.4
[M+NH4]+ 155.11788 148.9
[M+K]+ 176.04722 132.0
[M+H-H2O]+ 120.08132 121.0
[M+HCOO]- 182.08226 152.2
[M+CH3COO]- 196.09791 176.1
[M+Na-2H]- 158.05873 134.6
[M]+ 137.08351 124.7
[M]- 137.08461 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