CID 4983238

5,7-dichloro-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C9H5Cl2NO2
SMILES
C1=C2C=C(NC2=C(C=C1Cl)Cl)C(=O)O
InChI
InChI=1S/C9H5Cl2NO2/c10-5-1-4-2-7(9(13)14)12-8(4)6(11)3-5/h1-3,12H,(H,13,14)
InChIKey
QILAXMNESNFYJG-UHFFFAOYSA-N
Compound name
5,7-dichloro-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

78
Patents

228.96973 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.97701 141.4
[M+Na]+ 251.95895 154.1
[M-H]- 227.96245 142.6
[M+NH4]+ 247.00355 161.5
[M+K]+ 267.93289 147.4
[M+H-H2O]+ 211.96699 137.7
[M+HCOO]- 273.96793 153.7
[M+CH3COO]- 287.98358 154.8
[M+Na-2H]- 249.94440 145.8
[M]+ 228.96918 144.9
[M]- 228.97028 144.9
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

patents stripe