CID 10535533

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

Structural Information

Molecular Formula
C10H6N2O2
SMILES
C1=CC2=C(C=C1C#N)C(=CN2)C(=O)O
InChI
InChI=1S/C10H6N2O2/c11-4-6-1-2-9-7(3-6)8(5-12-9)10(13)14/h1-3,5,12H,(H,13,14)
InChIKey
PQKDHLJDXYCJRJ-UHFFFAOYSA-N
Compound name
5-cyano-1H-indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

186.04292 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.050196 142.6
[M+Na]+ 209.032138 154.7
[M-H]- 185.035644 143.3
[M+NH4]+ 204.076743 160.5
[M+K]+ 225.006078 148.9
[M+H-H2O]+ 169.040180 130.1
[M+HCOO]- 231.041121 160.5
[M+CH3COO]- 245.056771 189.2
[M+Na-2H]- 207.017586 147.3
[M]+ 186.04237142 137.5
[M]- 186.04346858 137.5
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

patents stripe