CID 19421157

5-isocyanatobicyclo[2.2.1]hept-2-ene

Structural Information

Molecular Formula
C8H9NO
SMILES
C1C2CC(C1C=C2)N=C=O
InChI
InChI=1S/C8H9NO/c10-5-9-8-4-6-1-2-7(8)3-6/h1-2,6-8H,3-4H2
InChIKey
DGAQSDLKWQCHNZ-UHFFFAOYSA-N
Compound name
5-isocyanatobicyclo[2.2.1]hept-2-ene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

135.06842 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 136.075696 126.4
[M+Na]+ 158.057638 134.9
[M-H]- 134.061144 131.0
[M+NH4]+ 153.102243 153.8
[M+K]+ 174.031578 133.4
[M+H-H2O]+ 118.065680 121.9
[M+HCOO]- 180.066621 152.7
[M+CH3COO]- 194.082271 176.3
[M+Na-2H]- 156.043086 132.6
[M]+ 135.06787142 126.8
[M]- 135.06896858 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

literature stripe

Patent stripe

patents stripe