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

14
Patents

276.08987 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.097146 169.0
[M+Na]+ 299.079088 181.0
[M-H]- 275.082594 173.0
[M+NH4]+ 294.123693 183.9
[M+K]+ 315.053028 172.9
[M+H-H2O]+ 259.087130 154.6
[M+HCOO]- 321.088071 187.2
[M+CH3COO]- 335.103721 179.3
[M+Na-2H]- 297.064536 171.8
[M]+ 276.08932142 165.6
[M]- 276.09041858 165.6
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