PubChemLite - Unii-i3ne36r0xj (C18H24Cl2N2O)

Structural Information

Molecular Formula

SMILES

CN([C@@H]1CCCC[C@H]1N2CCCC2)C(=O)C3=CC(=C(C=C3)Cl)Cl

InChI

InChI=1S/C18H24Cl2N2O/c1-21(18(23)13-8-9-14(19)15(20)12-13)16-6-2-3-7-17(16)22-10-4-5-11-22/h8-9,12,16-17H,2-7,10-11H2,1H3/t16-,17-/m1/s1

InChIKey

JUBNVWGVNWIXMB-IAGOWNOFSA-N

Compound name

3,4-dichloro-N-methyl-N-[(1R,2R)-2-pyrrolidin-1-ylcyclohexyl]benzamide

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]+	355.13384	181.9
[M+Na]+	377.11578	193.8
[M+NH4]+	372.16038	190.7
[M+K]+	393.08972	187.3
[M-H]-	353.11928	187.5
[M+Na-2H]-	375.10123	188.3
[M]+	354.12601	185.6
[M]-	354.12711	185.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.13384

181.9

[M+Na]+

377.11578

193.8

[M+NH4]+

372.16038

190.7

[M+K]+

393.08972

187.3

[M-H]-

353.11928

187.5

[M+Na-2H]-

375.10123

188.3

[M]+

354.12601

185.6

[M]-

354.12711

185.6

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

Unii-i3ne36r0xj

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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