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
1
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]+ 391.02471 184.4
[M+Na]+ 413.00665 194.8
[M-H]- 389.01015 187.7
[M+NH4]+ 408.05125 196.9
[M+K]+ 428.98059 186.3
[M+H-H2O]+ 373.01469 178.9
[M+HCOO]- 435.01563 194.5
[M+CH3COO]- 449.03128 212.5
[M+Na-2H]- 410.99210 184.4
[M]+ 390.01688 188.3
[M]- 390.01798 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.