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 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

No literature data available for this compound.

Patent stripe

patents stripe