CID 445849

6-fluoro-2-[2-hydroxy-3-(2-methyl-cyclohexyloxy)-phenyl]-1h-indole-5-carboxamidine

Structural Information

Molecular Formula
C22H24FN3O2
SMILES
C[C@H]1CCCC[C@@H]1OC2=CC=CC(=C2O)C3=CC4=CC(=C(C=C4N3)F)C(=N)N
InChI
InChI=1S/C22H24FN3O2/c1-12-5-2-3-7-19(12)28-20-8-4-6-14(21(20)27)18-10-13-9-15(22(24)25)16(23)11-17(13)26-18/h4,6,8-12,19,26-27H,2-3,5,7H2,1H3,(H3,24,25)/t12-,19-/m0/s1
InChIKey
HUYQYLFFFNSAAX-BUXKBTBVSA-N
Compound name
6-fluoro-2-[2-hydroxy-3-[(1S,2S)-2-methylcyclohexyl]oxyphenyl]-1H-indole-5-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

381.18524 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 382.192516 189.8
[M+Na]+ 404.174458 196.0
[M-H]- 380.177964 195.1
[M+NH4]+ 399.219063 200.8
[M+K]+ 420.148398 188.5
[M+H-H2O]+ 364.182500 180.1
[M+HCOO]- 426.183441 205.9
[M+CH3COO]- 440.199091 197.9
[M+Na-2H]- 402.159906 187.9
[M]+ 381.18469142 183.5
[M]- 381.18578858 183.5
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

No patent data available for this compound.