CID 22590210

(4-isocyanatobutyl)cyclohexane

Structural Information

Molecular Formula
C11H19NO
SMILES
C1CCC(CC1)CCCCN=C=O
InChI
InChI=1S/C11H19NO/c13-10-12-9-5-4-8-11-6-2-1-3-7-11/h11H,1-9H2
InChIKey
XYUAVMLFKNUBGC-UHFFFAOYSA-N
Compound name
4-isocyanatobutylcyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

55
Patents

181.14667 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.153946 142.7
[M+Na]+ 204.135888 146.2
[M-H]- 180.139394 146.1
[M+NH4]+ 199.180493 162.6
[M+K]+ 220.109828 144.7
[M+H-H2O]+ 164.143930 136.0
[M+HCOO]- 226.144871 165.3
[M+CH3COO]- 240.160521 185.6
[M+Na-2H]- 202.121336 147.6
[M]+ 181.14612142 140.1
[M]- 181.14721858 140.1
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