PubChemLite - 6-fluoro-2-[2-hydroxy-3-(2-methyl-cyclohexyloxy)-phenyl]-1h-indole-5-carboxamidine (C22H24FN3O2)

Structural Information

Molecular Formula

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

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	382.19252	189.8
[M+Na]+	404.17446	196.0
[M-H]-	380.17796	195.1
[M+NH4]+	399.21906	200.8
[M+K]+	420.14840	188.5
[M+H-H2O]+	364.18250	180.1
[M+HCOO]-	426.18344	205.9
[M+CH3COO]-	440.19909	197.9
[M+Na-2H]-	402.15991	187.9
[M]+	381.18469	183.5
[M]-	381.18579	183.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.19252

189.8

[M+Na]+

404.17446

196.0

[M-H]-

380.17796

195.1

[M+NH4]+

399.21906

200.8

[M+K]+

420.14840

188.5

[M+H-H2O]+

364.18250

180.1

[M+HCOO]-

426.18344

205.9

[M+CH3COO]-

440.19909

197.9

[M+Na-2H]-

402.15991

187.9

[M]+

381.18469

183.5

[M]-

381.18579

183.5

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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