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]+ 429.11934 200.2
[M+Na]+ 451.10128 207.4
[M-H]- 427.10478 215.5
[M+NH4]+ 446.14588 210.6
[M+K]+ 467.07522 205.1
[M+H-H2O]+ 411.10932 187.5
[M+HCOO]- 473.11026 233.4
[M+CH3COO]- 487.12591 245.8
[M+Na-2H]- 449.08673 204.9
[M]+ 428.11151 207.8
[M]- 428.11261 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