CID 21117802

Ns00056552

Structural Information

Molecular Formula
C22H22N4O6
SMILES
CC(CCOC(=O)NCC1=CC(=CC=C1)N=C=O)OC(=O)NCC2=CC(=CC=C2)N=C=O
InChI
InChI=1S/C22H22N4O6/c1-16(32-22(30)24-13-18-5-3-7-20(11-18)26-15-28)8-9-31-21(29)23-12-17-4-2-6-19(10-17)25-14-27/h2-7,10-11,16H,8-9,12-13H2,1H3,(H,23,29)(H,24,30)
InChIKey
IOYGDHLFVLOGBL-UHFFFAOYSA-N
Compound name
3-[(3-isocyanatophenyl)methylcarbamoyloxy]butyl N-[(3-isocyanatophenyl)methyl]carbamate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

438.15393 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.161206 202.3
[M+Na]+ 461.143148 204.6
[M-H]- 437.146654 210.6
[M+NH4]+ 456.187753 210.7
[M+K]+ 477.117088 203.2
[M+H-H2O]+ 421.151190 190.9
[M+HCOO]- 483.152131 230.1
[M+CH3COO]- 497.167781 240.5
[M+Na-2H]- 459.128596 204.4
[M]+ 438.15338142 207.4
[M]- 438.15447858 207.4
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

No patent data available for this compound.