CID 986624

Dimethyl 2-{[(2,4-dichlorophenyl)carbonyl]amino}benzene-1,4-dicarboxylate

Structural Information

Molecular Formula
C17H13Cl2NO5
SMILES
COC(=O)C1=CC(=C(C=C1)C(=O)OC)NC(=O)C2=C(C=C(C=C2)Cl)Cl
InChI
InChI=1S/C17H13Cl2NO5/c1-24-16(22)9-3-5-12(17(23)25-2)14(7-9)20-15(21)11-6-4-10(18)8-13(11)19/h3-8H,1-2H3,(H,20,21)
InChIKey
VTGPXKSOFUITNW-UHFFFAOYSA-N
Compound name
dimethyl 2-[(2,4-dichlorobenzoyl)amino]benzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

381.0171 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.02438 179.0
[M+Na]+ 404.00632 188.1
[M-H]- 380.00982 186.0
[M+NH4]+ 399.05092 192.2
[M+K]+ 419.98026 183.7
[M+H-H2O]+ 364.01436 173.2
[M+HCOO]- 426.01530 192.8
[M+CH3COO]- 440.03095 217.2
[M+Na-2H]- 401.99177 179.0
[M]+ 381.01655 187.0
[M]- 381.01765 187.0
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.