CID 90481566

Dimethyl 5-((1,3-benzodioxol-5-ylmethylene)amino)isophthalate

Structural Information

Molecular Formula
C18H15NO6
SMILES
COC(=O)C1=CC(=CC(=C1)N=CC2=CC3=C(C=C2)OCO3)C(=O)OC
InChI
InChI=1S/C18H15NO6/c1-22-17(20)12-6-13(18(21)23-2)8-14(7-12)19-9-11-3-4-15-16(5-11)25-10-24-15/h3-9H,10H2,1-2H3
InChIKey
WEFTXQCAJLKXFS-UHFFFAOYSA-N
Compound name
dimethyl 5-(1,3-benzodioxol-5-ylmethylideneamino)benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

341.08994 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.09722 177.1
[M+Na]+ 364.07916 184.5
[M-H]- 340.08266 187.7
[M+NH4]+ 359.12376 190.8
[M+K]+ 380.05310 185.1
[M+H-H2O]+ 324.08720 169.6
[M+HCOO]- 386.08814 199.6
[M+CH3COO]- 400.10379 213.4
[M+Na-2H]- 362.06461 180.8
[M]+ 341.08939 184.2
[M]- 341.09049 184.2
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.