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

44
Patents

181.14667 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.15395 142.7
[M+Na]+ 204.13589 146.2
[M-H]- 180.13939 146.1
[M+NH4]+ 199.18049 162.6
[M+K]+ 220.10983 144.7
[M+H-H2O]+ 164.14393 136.0
[M+HCOO]- 226.14487 165.3
[M+CH3COO]- 240.16052 185.6
[M+Na-2H]- 202.12134 147.6
[M]+ 181.14612 140.1
[M]- 181.14722 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