PubChemLite - 5-chloro-2-hydroxy-n-(sec-butyl[?]yl)benzamide (C20H27ClN2O2)

Structural Information

Molecular Formula

SMILES

CCC(C)N1C2CCC23C1C[C@@H](CC3)NC(=O)C4=C(C=CC(=C4)Cl)O

InChI

InChI=1S/C20H27ClN2O2/c1-3-12(2)23-17-7-9-20(17)8-6-14(11-18(20)23)22-19(25)15-10-13(21)4-5-16(15)24/h4-5,10,12,14,17-18,24H,3,6-9,11H2,1-2H3,(H,22,25)/t12?,14-,17?,18?,20?/m1/s1

InChIKey

AAGMMWPUYYCKQA-MJWSWRRGSA-N

Compound name

N-[(8R)-5-butan-2-yl-5-azatricyclo[4.4.0.01,4]decan-8-yl]-5-chloro-2-hydroxybenzamide

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]+	363.18340	183.2
[M+Na]+	385.16534	185.9
[M-H]-	361.16884	187.4
[M+NH4]+	380.20994	185.1
[M+K]+	401.13928	186.8
[M+H-H2O]+	345.17338	166.8
[M+HCOO]-	407.17432	189.6
[M+CH3COO]-	421.18997	225.9
[M+Na-2H]-	383.15079	182.0
[M]+	362.17557	198.4
[M]-	362.17667	198.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

363.18340

183.2

[M+Na]+

385.16534

185.9

[M-H]-

361.16884

187.4

[M+NH4]+

380.20994

185.1

[M+K]+

401.13928

186.8

[M+H-H2O]+

345.17338

166.8

[M+HCOO]-

407.17432

189.6

[M+CH3COO]-

421.18997

225.9

[M+Na-2H]-

383.15079

182.0

[M]+

362.17557

198.4

[M]-

362.17667

198.4

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

5-chloro-2-hydroxy-n-(sec-butyl[?]yl)benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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