CID 514261

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

Structural Information

Molecular Formula
C15H16BrNO2
SMILES
C1CCC(CC1)C2=C(NC3=C2C=CC(=C3)C(=O)O)Br
InChI
InChI=1S/C15H16BrNO2/c16-14-13(9-4-2-1-3-5-9)11-7-6-10(15(18)19)8-12(11)17-14/h6-9,17H,1-5H2,(H,18,19)
InChIKey
ZVUVBRNZBOZLBU-UHFFFAOYSA-N
Compound name
2-bromo-3-cyclohexyl-1H-indole-6-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

174
Patents

321.03644 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.04372 169.1
[M+Na]+ 344.02566 178.9
[M-H]- 320.02916 175.2
[M+NH4]+ 339.07026 187.2
[M+K]+ 359.99960 166.1
[M+H-H2O]+ 304.03370 168.7
[M+HCOO]- 366.03464 183.9
[M+CH3COO]- 380.05029 181.2
[M+Na-2H]- 342.01111 171.5
[M]+ 321.03589 183.6
[M]- 321.03699 183.6
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

No patent data available for this compound.