PubChemLite - Schembl6160590 (C24H32Cl2N2O2S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C(N1COCCO/C/2=C/CCCCCC2)SC3=CC(=CC(=C3)Cl)Cl)C(C)C

InChI

InChI=1S/C24H32Cl2N2O2S/c1-17(2)23-24(31-22-14-19(25)13-20(26)15-22)28(18(3)27-23)16-29-11-12-30-21-9-7-5-4-6-8-10-21/h9,13-15,17H,4-8,10-12,16H2,1-3H3/b21-9+

InChIKey

XPXGLUVEOYJGCU-ZVBGSRNCSA-N

Compound name

1-[2-[(1E)-cycloocten-1-yl]oxyethoxymethyl]-5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-ylimidazole

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]+	483.16344	192.0
[M+Na]+	505.14538	196.4
[M-H]-	481.14888	194.8
[M+NH4]+	500.18998	196.1
[M+K]+	521.11932	193.9
[M+H-H2O]+	465.15342	186.7
[M+HCOO]-	527.15436	192.7
[M+CH3COO]-	541.17001	194.0
[M+Na-2H]-	503.13083	185.6
[M]+	482.15561	194.6
[M]-	482.15671	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.16344

192.0

[M+Na]+

505.14538

196.4

[M-H]-

481.14888

194.8

[M+NH4]+

500.18998

196.1

[M+K]+

521.11932

193.9

[M+H-H2O]+

465.15342

186.7

[M+HCOO]-

527.15436

192.7

[M+CH3COO]-

541.17001

194.0

[M+Na-2H]-

503.13083

185.6

[M]+

482.15561

194.6

[M]-

482.15671

194.6

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

Schembl6160590

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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