CID 3292932

5-bromo-7-chloro-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C9H5BrClNO2
SMILES
C1=C2C=C(NC2=C(C=C1Br)Cl)C(=O)O
InChI
InChI=1S/C9H5BrClNO2/c10-5-1-4-2-7(9(13)14)12-8(4)6(11)3-5/h1-3,12H,(H,13,14)
InChIKey
KNMMKGRZJTYUGJ-UHFFFAOYSA-N
Compound name
5-bromo-7-chloro-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

272.91922 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.92650 146.9
[M+Na]+ 295.90844 162.2
[M-H]- 271.91194 151.5
[M+NH4]+ 290.95304 168.5
[M+K]+ 311.88238 148.3
[M+H-H2O]+ 255.91648 148.4
[M+HCOO]- 317.91742 162.1
[M+CH3COO]- 331.93307 187.5
[M+Na-2H]- 293.89389 153.0
[M]+ 272.91867 167.7
[M]- 272.91977 167.7
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