CID 90486703

Dimethyl 5-((3-(2-nitrophenyl)-2-propenylidene)amino)isophthalate

Structural Information

Molecular Formula
C19H16N2O6
SMILES
COC(=O)C1=CC(=CC(=C1)N=C/C=C/C2=CC=CC=C2[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C19H16N2O6/c1-26-18(22)14-10-15(19(23)27-2)12-16(11-14)20-9-5-7-13-6-3-4-8-17(13)21(24)25/h3-12H,1-2H3/b7-5+,20-9?
InChIKey
RXQLPGPZFBPPSC-JMCFLOHDSA-N
Compound name
dimethyl 5-[[(E)-3-(2-nitrophenyl)prop-2-enylidene]amino]benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

368.10083 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.10811 185.1
[M+Na]+ 391.09005 190.1
[M-H]- 367.09355 192.9
[M+NH4]+ 386.13465 196.3
[M+K]+ 407.06399 183.6
[M+H-H2O]+ 351.09809 180.2
[M+HCOO]- 413.09903 210.6
[M+CH3COO]- 427.11468 212.9
[M+Na-2H]- 389.07550 188.3
[M]+ 368.10028 187.9
[M]- 368.10138 187.9
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.