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

2395
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

literature stripe

Patent stripe

patents stripe