CID 50990518

3-iodo-1h-indole-5-carboxylic acid

Structural Information

Molecular Formula
C9H6INO2
SMILES
C1=CC2=C(C=C1C(=O)O)C(=CN2)I
InChI
InChI=1S/C9H6INO2/c10-7-4-11-8-2-1-5(9(12)13)3-6(7)8/h1-4,11H,(H,12,13)
InChIKey
NQRKORQSFPAVTN-UHFFFAOYSA-N
Compound name
3-iodo-1H-indole-5-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

286.94434 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.951616 141.1
[M+Na]+ 309.933558 144.4
[M-H]- 285.937064 135.8
[M+NH4]+ 304.978163 156.6
[M+K]+ 325.907498 146.3
[M+H-H2O]+ 269.941600 132.2
[M+HCOO]- 331.942541 157.9
[M+CH3COO]- 345.958191 184.0
[M+Na-2H]- 307.919006 135.2
[M]+ 286.94379142 138.7
[M]- 286.94488858 138.7
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