CID 10660827

1026645-16-8

Structural Information

Molecular Formula
C16H12ClNO2
SMILES
C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)Cl)C=C2C(=O)O
InChI
InChI=1S/C16H12ClNO2/c17-13-6-7-14-12(8-13)9-15(16(19)20)18(14)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,19,20)
InChIKey
ZKLFRWIEGLBBEE-UHFFFAOYSA-N
Compound name
1-benzyl-5-chloroindole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

285.05566 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.06294 161.9
[M+Na]+ 308.04488 178.3
[M+NH4]+ 303.08948 170.9
[M+K]+ 324.01882 171.6
[M-H]- 284.04838 165.9
[M+Na-2H]- 306.03033 170.5
[M]+ 285.05511 165.8
[M]- 285.05621 165.8
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