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 169.0
[M+Na]+ 299.07909 181.0
[M-H]- 275.08259 173.0
[M+NH4]+ 294.12369 183.9
[M+K]+ 315.05303 172.9
[M+H-H2O]+ 259.08713 154.6
[M+HCOO]- 321.08807 187.2
[M+CH3COO]- 335.10372 179.3
[M+Na-2H]- 297.06454 171.8
[M]+ 276.08932 165.6
[M]- 276.09042 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