CID 12614301

2-isocyanatobicyclo[2.2.1]heptane

Structural Information

Molecular Formula
C8H11NO
SMILES
C1CC2CC1CC2N=C=O
InChI
InChI=1S/C8H11NO/c10-5-9-8-4-6-1-2-7(8)3-6/h6-8H,1-4H2
InChIKey
HQTBWWAAVGMMRU-UHFFFAOYSA-N
Compound name
2-isocyanatobicyclo[2.2.1]heptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

85
Patents

137.08406 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 138.09134 128.4
[M+Na]+ 160.07328 135.7
[M-H]- 136.07678 132.5
[M+NH4]+ 155.11788 155.6
[M+K]+ 176.04722 134.4
[M+H-H2O]+ 120.08132 123.8
[M+HCOO]- 182.08226 153.1
[M+CH3COO]- 196.09791 176.7
[M+Na-2H]- 158.05873 133.6
[M]+ 137.08351 127.2
[M]- 137.08461 127.2
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