CID 109248

2-heptyl-3,4-bis(9-isocyanatononyl)-1-pentylcyclohexane

Structural Information

Molecular Formula
C38H70N2O2
SMILES
CCCCCCCC1C(CCC(C1CCCCCCCCCN=C=O)CCCCCCCCCN=C=O)CCCCC
InChI
InChI=1S/C38H70N2O2/c1-3-5-7-14-21-27-37-35(25-19-6-4-2)29-30-36(26-20-15-10-8-12-17-23-31-39-33-41)38(37)28-22-16-11-9-13-18-24-32-40-34-42/h35-38H,3-32H2,1-2H3
InChIKey
AMUBKBXGFDIMDJ-UHFFFAOYSA-N
Compound name
3-heptyl-1,2-bis(9-isocyanatononyl)-4-pentylcyclohexane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2361
Patents

586.5437 Da
Monoisotopic Mass

18.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 587.55098 260.7
[M+Na]+ 609.53292 284.0
[M-H]- 585.53642 260.6
[M+NH4]+ 604.57752 273.6
[M+K]+ 625.50686 247.8
[M+H-H2O]+ 569.54096 249.0
[M+HCOO]- 631.54190 289.3
[M+CH3COO]- 645.55755 276.3
[M+Na-2H]- 607.51837 250.8
[M]+ 586.54315 269.8
[M]- 586.54425 269.8
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