CID 7069

91-93-0

Structural Information

Molecular Formula
C16H12N2O4
SMILES
COC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=C=O)OC)N=C=O
InChI
InChI=1S/C16H12N2O4/c1-21-15-7-11(3-5-13(15)17-9-19)12-4-6-14(18-10-20)16(8-12)22-2/h3-8H,1-2H3
InChIKey
QZWKEPYTBWZJJA-UHFFFAOYSA-N
Compound name
1-isocyanato-4-(4-isocyanato-3-methoxyphenyl)-2-methoxybenzene
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

0
References

15843
Patents

296.0797 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.08698 163.9
[M+Na]+ 319.06892 173.3
[M-H]- 295.07242 174.2
[M+NH4]+ 314.11352 180.1
[M+K]+ 335.04286 170.8
[M+H-H2O]+ 279.07696 154.9
[M+HCOO]- 341.07790 194.2
[M+CH3COO]- 355.09355 211.5
[M+Na-2H]- 317.05437 169.8
[M]+ 296.07915 170.2
[M]- 296.08025 170.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe