CID 3356886

Cycloheptyl isocyanate

Structural Information

Molecular Formula
C8H13NO
SMILES
C1CCCC(CC1)N=C=O
InChI
InChI=1S/C8H13NO/c10-7-9-8-5-3-1-2-4-6-8/h8H,1-6H2
InChIKey
JCNLHDHXQVZQAM-UHFFFAOYSA-N
Compound name
isocyanatocycloheptane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

379
Patents

139.09972 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.10700 128.6
[M+Na]+ 162.08894 136.9
[M+NH4]+ 157.13354 136.6
[M+K]+ 178.06288 132.2
[M-H]- 138.09244 130.8
[M+Na-2H]- 160.07439 134.3
[M]+ 139.09917 130.1
[M]- 139.10027 130.1
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