CID 289386

Dimethyl 5-(2-(3-aminobenzoyl)acetamido)isophthalate

Structural Information

Molecular Formula
C19H18N2O6
SMILES
COC(=O)C1=CC(=CC(=C1)NC(=O)CC(=O)C2=CC(=CC=C2)N)C(=O)OC
InChI
InChI=1S/C19H18N2O6/c1-26-18(24)12-6-13(19(25)27-2)9-15(8-12)21-17(23)10-16(22)11-4-3-5-14(20)7-11/h3-9H,10,20H2,1-2H3,(H,21,23)
InChIKey
BYMQMHTUZKTSSK-UHFFFAOYSA-N
Compound name
dimethyl 5-[[3-(3-aminophenyl)-3-oxopropanoyl]amino]benzene-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

0
Patents

370.1165 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.12378 184.9
[M+Na]+ 393.10572 189.5
[M-H]- 369.10922 191.1
[M+NH4]+ 388.15032 195.5
[M+K]+ 409.07966 188.3
[M+H-H2O]+ 353.11376 175.9
[M+HCOO]- 415.11470 206.9
[M+CH3COO]- 429.13035 221.6
[M+Na-2H]- 391.09117 183.5
[M]+ 370.11595 187.4
[M]- 370.11705 187.4
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

No patent data available for this compound.