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

239
Patents

153.11537 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 154.122646 134.1
[M+Na]+ 176.104588 138.3
[M-H]- 152.108094 138.0
[M+NH4]+ 171.149193 155.1
[M+K]+ 192.078528 137.7
[M+H-H2O]+ 136.112630 128.0
[M+HCOO]- 198.113571 156.4
[M+CH3COO]- 212.129221 180.3
[M+Na-2H]- 174.090036 138.8
[M]+ 153.11482142 130.1
[M]- 153.11591858 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