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

42
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 122.3
[M+Na]+ 146.05763 128.7
[M-H]- 122.06113 127.0
[M+NH4]+ 141.10223 144.8
[M+K]+ 162.03157 128.0
[M+H-H2O]+ 106.06567 116.6
[M+HCOO]- 168.06661 147.9
[M+CH3COO]- 182.08226 173.0
[M+Na-2H]- 144.04308 130.5
[M]+ 123.06786 119.7
[M]- 123.06896 119.7
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