CID 49764366

Schembl832556

Structural Information

Molecular Formula
C20H16N2O8
SMILES
C1=CC(=CC=C1N=C=O)OCC(=O)OCCOC(=O)COC2=CC=C(C=C2)N=C=O
InChI
InChI=1S/C20H16N2O8/c23-13-21-15-1-5-17(6-2-15)29-11-19(25)27-9-10-28-20(26)12-30-18-7-3-16(4-8-18)22-14-24/h1-8H,9-12H2
InChIKey
NBOULDXIZHKQCW-UHFFFAOYSA-N
Compound name
2-[2-(4-isocyanatophenoxy)acetyl]oxyethyl 2-(4-isocyanatophenoxy)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

412.09067 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.09795 190.0
[M+Na]+ 435.07989 194.8
[M-H]- 411.08339 198.7
[M+NH4]+ 430.12449 200.0
[M+K]+ 451.05383 194.2
[M+H-H2O]+ 395.08793 179.1
[M+HCOO]- 457.08887 217.9
[M+CH3COO]- 471.10452 228.6
[M+Na-2H]- 433.06534 193.6
[M]+ 412.09012 199.6
[M]- 412.09122 199.6
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.