CID 10548468

Chembl1205928

Structural Information

Molecular Formula
C18H12Cl2N2O4
SMILES
C1=CC(=CC=C1NC(=O)/C=C/C2=C(NC3=C2C(=CC(=C3)Cl)Cl)C(=O)O)O
InChI
InChI=1S/C18H12Cl2N2O4/c19-9-7-13(20)16-12(17(18(25)26)22-14(16)8-9)5-6-15(24)21-10-1-3-11(23)4-2-10/h1-8,22-23H,(H,21,24)(H,25,26)/b6-5+
InChIKey
KAIGNSIVVAINPQ-AATRIKPKSA-N
Compound name
4,6-dichloro-3-[(E)-3-(4-hydroxyanilino)-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

390.01743 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.024706 184.4
[M+Na]+ 413.006648 194.8
[M-H]- 389.010154 187.7
[M+NH4]+ 408.051253 196.9
[M+K]+ 428.980588 186.3
[M+H-H2O]+ 373.014690 178.9
[M+HCOO]- 435.015631 194.5
[M+CH3COO]- 449.031281 212.5
[M+Na-2H]- 410.992096 184.4
[M]+ 390.01688142 188.3
[M]- 390.01797858 188.3
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.