CID 22310899

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

Structural Information

Molecular Formula
C16H12ClNO2
SMILES
C1=CC=C2C(=C1)C=C(N2CC3=CC=C(C=C3)Cl)C(=O)O
InChI
InChI=1S/C16H12ClNO2/c17-13-7-5-11(6-8-13)10-18-14-4-2-1-3-12(14)9-15(18)16(19)20/h1-9H,10H2,(H,19,20)
InChIKey
KQKQMDNBLKHSEQ-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]indole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

42
Patents

285.05566 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.06294 162.3
[M+Na]+ 308.04488 173.4
[M-H]- 284.04838 168.2
[M+NH4]+ 303.08948 179.9
[M+K]+ 324.01882 166.6
[M+H-H2O]+ 268.05292 155.4
[M+HCOO]- 330.05386 180.2
[M+CH3COO]- 344.06951 175.0
[M+Na-2H]- 306.03033 166.3
[M]+ 285.05511 166.7
[M]- 285.05621 166.7
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