CID 108344

55525-54-7

Structural Information

Molecular Formula
C23H38N4O3
SMILES
CC1(CC(CC(C1)(C)CNC(=O)NCC2(CC(CC(C2)(C)C)N=C=O)C)N=C=O)C
InChI
InChI=1S/C23H38N4O3/c1-20(2)7-17(26-15-28)9-22(5,11-20)13-24-19(30)25-14-23(6)10-18(27-16-29)8-21(3,4)12-23/h17-18H,7-14H2,1-6H3,(H2,24,25,30)
InChIKey
SLSSBKMDWYZIRQ-UHFFFAOYSA-N
Compound name
1,3-bis[(5-isocyanato-1,3,3-trimethylcyclohexyl)methyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

418.2944 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.30168 190.5
[M+Na]+ 441.28362 193.7
[M-H]- 417.28712 197.8
[M+NH4]+ 436.32822 208.8
[M+K]+ 457.25756 192.3
[M+H-H2O]+ 401.29166 185.1
[M+HCOO]- 463.29260 210.6
[M+CH3COO]- 477.30825 240.2
[M+Na-2H]- 439.26907 193.6
[M]+ 418.29385 188.7
[M]- 418.29495 188.7
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