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]+ 369.108106 185.1
[M+Na]+ 391.090048 190.1
[M-H]- 367.093554 192.9
[M+NH4]+ 386.134653 196.3
[M+K]+ 407.063988 183.6
[M+H-H2O]+ 351.098090 180.2
[M+HCOO]- 413.099031 210.6
[M+CH3COO]- 427.114681 212.9
[M+Na-2H]- 389.075496 188.3
[M]+ 368.10028142 187.9
[M]- 368.10137858 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.