CID 116626

Einecs 264-907-5

Structural Information

Molecular Formula
C34H25Cl2N5O6
SMILES
CC(=O)NC1=CC=C(C=C1)NC(=O)C2=CC3=CC=CC=C3C(=C2O)N=NC4=C(C=CC(=C4)C(=O)NC5=C(C(=CC=C5)Cl)Cl)C(=O)OC
InChI
InChI=1S/C34H25Cl2N5O6/c1-18(42)37-21-11-13-22(14-12-21)38-33(45)25-16-19-6-3-4-7-23(19)30(31(25)43)41-40-28-17-20(10-15-24(28)34(46)47-2)32(44)39-27-9-5-8-26(35)29(27)36/h3-17,43H,1-2H3,(H,37,42)(H,38,45)(H,39,44)
InChIKey
QLIKMYHDFVXMAH-UHFFFAOYSA-N
Compound name
methyl 2-[[3-[(4-acetamidophenyl)carbamoyl]-2-hydroxynaphthalen-1-yl]diazenyl]-4-[(2,3-dichlorophenyl)carbamoyl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

669.11816 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 670.12544 254.9
[M+Na]+ 692.10738 259.1
[M-H]- 668.11088 268.5
[M+NH4]+ 687.15198 255.5
[M+K]+ 708.08132 256.3
[M+H-H2O]+ 652.11542 243.3
[M+HCOO]- 714.11636 269.2
[M+CH3COO]- 728.13201 284.3
[M+Na-2H]- 690.09283 254.4
[M]+ 669.11761 263.2
[M]- 669.11871 263.2
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.