CID 19896001

(1-isocyanatoethyl)cyclohexane

Structural Information

Molecular Formula
C9H15NO
SMILES
CC(C1CCCCC1)N=C=O
InChI
InChI=1S/C9H15NO/c1-8(10-7-11)9-5-3-2-4-6-9/h8-9H,2-6H2,1H3
InChIKey
IGSKYRAPJLTXSO-UHFFFAOYSA-N
Compound name
1-isocyanatoethylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

249
Patents

153.11537 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.12265 134.1
[M+Na]+ 176.10459 138.3
[M-H]- 152.10809 138.0
[M+NH4]+ 171.14919 155.1
[M+K]+ 192.07853 137.7
[M+H-H2O]+ 136.11263 128.0
[M+HCOO]- 198.11357 156.4
[M+CH3COO]- 212.12922 180.3
[M+Na-2H]- 174.09004 138.8
[M]+ 153.11482 130.1
[M]- 153.11592 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

No literature data available for this compound.

Patent stripe

patents stripe