PubChemLite - N-(benzyl[?]yl)-5-chloro-2-hydroxy-benzamide (C23H25ClN2O2)

Structural Information

Molecular Formula

SMILES

C1CC23CCC2N(C3C[C@@H]1NC(=O)C4=C(C=CC(=C4)Cl)O)CC5=CC=CC=C5

InChI

InChI=1S/C23H25ClN2O2/c24-16-6-7-19(27)18(12-16)22(28)25-17-8-10-23-11-9-20(23)26(21(23)13-17)14-15-4-2-1-3-5-15/h1-7,12,17,20-21,27H,8-11,13-14H2,(H,25,28)/t17-,20?,21?,23?/m1/s1

InChIKey

PYMZIAOQEQPQRV-HGVFIQNNSA-N

Compound name

N-[(8R)-5-benzyl-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]+	397.16774	185.2
[M+Na]+	419.14968	188.8
[M-H]-	395.15318	191.9
[M+NH4]+	414.19428	185.6
[M+K]+	435.12362	188.4
[M+H-H2O]+	379.15772	166.9
[M+HCOO]-	441.15866	193.0
[M+CH3COO]-	455.17431	229.3
[M+Na-2H]-	417.13513	186.2
[M]+	396.15991	199.8
[M]-	396.16101	199.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.16774

185.2

[M+Na]+

419.14968

188.8

[M-H]-

395.15318

191.9

[M+NH4]+

414.19428

185.6

[M+K]+

435.12362

188.4

[M+H-H2O]+

379.15772

166.9

[M+HCOO]-

441.15866

193.0

[M+CH3COO]-

455.17431

229.3

[M+Na-2H]-

417.13513

186.2

[M]+

396.15991

199.8

[M]-

396.16101

199.8

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

N-(benzyl[?]yl)-5-chloro-2-hydroxy-benzamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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