CID 18522636

4-isocyanatocyclohex-1-ene

Structural Information

Molecular Formula
C7H9NO
SMILES
C1CC(CC=C1)N=C=O
InChI
InChI=1S/C7H9NO/c9-6-8-7-4-2-1-3-5-7/h1-2,7H,3-5H2
InChIKey
YHTXKUQEAUWAPA-UHFFFAOYSA-N
Compound name
4-isocyanatocyclohexene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

39
Patents

123.06841 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 124.07569 124.5
[M+Na]+ 146.05763 136.0
[M+NH4]+ 141.10223 133.8
[M+K]+ 162.03157 129.1
[M-H]- 122.06113 127.5
[M+Na-2H]- 144.04308 131.6
[M]+ 123.06786 126.8
[M]- 123.06896 126.8
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