CID 71748255

1467057-23-3

Structural Information

Molecular Formula
C19H16ClNO3
SMILES
C1CC(C1)(C2=CC=C(C=C2)C3=C(C=C4C(=C3)C(=CN4)C(=O)O)Cl)O
InChI
InChI=1S/C19H16ClNO3/c20-16-9-17-14(15(10-21-17)18(22)23)8-13(16)11-2-4-12(5-3-11)19(24)6-1-7-19/h2-5,8-10,21,24H,1,6-7H2,(H,22,23)
InChIKey
FHQXLWCFSUSXBF-UHFFFAOYSA-N
Compound name
6-chloro-5-[4-(1-hydroxycyclobutyl)phenyl]-1H-indole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

13
References

56
Patents

341.08188 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 342.08916 174.5
[M+Na]+ 364.07110 183.4
[M-H]- 340.07460 180.6
[M+NH4]+ 359.11570 184.0
[M+K]+ 380.04504 178.6
[M+H-H2O]+ 324.07914 163.2
[M+HCOO]- 386.08008 187.0
[M+CH3COO]- 400.09573 184.7
[M+Na-2H]- 362.05655 176.2
[M]+ 341.08133 184.2
[M]- 341.08243 184.2
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