CID 11087029

1-(4-cyanobenzyl)-1h-indole-2-carboxylic acid

Structural Information

Molecular Formula
C17H12N2O2
SMILES
C1=CC=C2C(=C1)C=C(N2CC3=CC=C(C=C3)C#N)C(=O)O
InChI
InChI=1S/C17H12N2O2/c18-10-12-5-7-13(8-6-12)11-19-15-4-2-1-3-14(15)9-16(19)17(20)21/h1-9H,11H2,(H,20,21)
InChIKey
LRYAZCDJSGRWQZ-UHFFFAOYSA-N
Compound name
1-[(4-cyanophenyl)methyl]indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

276.08987 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.09715 165.2
[M+Na]+ 299.07909 179.3
[M+NH4]+ 294.12369 169.7
[M+K]+ 315.05303 170.2
[M-H]- 275.08259 161.1
[M+Na-2H]- 297.06454 170.0
[M]+ 276.08932 165.3
[M]- 276.09042 165.3
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