CID 3356886

Isocyanatocycloheptane

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

386
Patents

139.09972 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 140.106996 124.9
[M+Na]+ 162.088938 127.8
[M-H]- 138.092444 130.0
[M+NH4]+ 157.133543 145.0
[M+K]+ 178.062878 131.5
[M+H-H2O]+ 122.096980 119.7
[M+HCOO]- 184.097921 147.6
[M+CH3COO]- 198.113571 178.6
[M+Na-2H]- 160.074386 131.2
[M]+ 139.09917142 118.3
[M]- 139.10026858 118.3
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