CID 5275439

3-cyclohexyl-2-phenyl-1h-indole-6-carboxylic acid

Structural Information

Molecular Formula
C21H21NO2
SMILES
C1CCC(CC1)C2=C(NC3=C2C=CC(=C3)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C21H21NO2/c23-21(24)16-11-12-17-18(13-16)22-20(15-9-5-2-6-10-15)19(17)14-7-3-1-4-8-14/h2,5-6,9-14,22H,1,3-4,7-8H2,(H,23,24)
InChIKey
XQDXAKPWDOATIZ-UHFFFAOYSA-N
Compound name
3-cyclohexyl-2-phenyl-1H-indole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

61
Patents

319.15723 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.16451 175.4
[M+Na]+ 342.14645 181.1
[M-H]- 318.14995 181.7
[M+NH4]+ 337.19105 189.1
[M+K]+ 358.12039 174.1
[M+H-H2O]+ 302.15449 166.7
[M+HCOO]- 364.15543 191.6
[M+CH3COO]- 378.17108 184.9
[M+Na-2H]- 340.13190 176.1
[M]+ 319.15668 170.4
[M]- 319.15778 170.4
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