CID 82405949

4-cyano-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C10H6N2O2
SMILES
C1=CC(=C2C=C(NC2=C1)C(=O)O)C#N
InChI
InChI=1S/C10H6N2O2/c11-5-6-2-1-3-8-7(6)4-9(12-8)10(13)14/h1-4,12H,(H,13,14)
InChIKey
AUZXOWJDIYDGJU-UHFFFAOYSA-N
Compound name
4-cyano-1H-indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

79
Patents

186.04292 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.05020 142.6
[M+Na]+ 209.03214 154.7
[M-H]- 185.03564 143.3
[M+NH4]+ 204.07674 160.5
[M+K]+ 225.00608 148.9
[M+H-H2O]+ 169.04018 130.1
[M+HCOO]- 231.04112 160.5
[M+CH3COO]- 245.05677 189.2
[M+Na-2H]- 207.01759 147.3
[M]+ 186.04237 137.5
[M]- 186.04347 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

No literature data available for this compound.

Patent stripe

patents stripe