CID 13766213

106790-31-2

Structural Information

Molecular Formula
C23H16N4O5
SMILES
COC1=CC(=C(C=C1N=C=O)OC)N(C2=CC=C(C=C2)N=C=O)C3=CC=C(C=C3)N=C=O
InChI
InChI=1S/C23H16N4O5/c1-31-22-12-21(23(32-2)11-20(22)26-15-30)27(18-7-3-16(4-8-18)24-13-28)19-9-5-17(6-10-19)25-14-29/h3-12H,1-2H3
InChIKey
AICHIFMREFAQPW-UHFFFAOYSA-N
Compound name
4-isocyanato-N,N-bis(4-isocyanatophenyl)-2,5-dimethoxyaniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

37
Patents

428.11206 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.119336 200.2
[M+Na]+ 451.101278 207.4
[M-H]- 427.104784 215.5
[M+NH4]+ 446.145883 210.6
[M+K]+ 467.075218 205.1
[M+H-H2O]+ 411.109320 187.5
[M+HCOO]- 473.110261 233.4
[M+CH3COO]- 487.125911 245.8
[M+Na-2H]- 449.086726 204.9
[M]+ 428.11151142 207.8
[M]- 428.11260858 207.8
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