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
1
Annotation Hits

0
References

34
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 201.0
[M+Na]+ 451.10128 214.1
[M+NH4]+ 446.14588 205.8
[M+K]+ 467.07522 206.2
[M-H]- 427.10478 208.6
[M+Na-2H]- 449.08673 211.0
[M]+ 428.11151 204.7
[M]- 428.11261 204.7
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