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

17
Patents

286.94434 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.95162 141.1
[M+Na]+ 309.93356 144.4
[M-H]- 285.93706 135.8
[M+NH4]+ 304.97816 156.6
[M+K]+ 325.90750 146.3
[M+H-H2O]+ 269.94160 132.2
[M+HCOO]- 331.94254 157.9
[M+CH3COO]- 345.95819 184.0
[M+Na-2H]- 307.91901 135.2
[M]+ 286.94379 138.7
[M]- 286.94489 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