PubChemLite - [4-cyclohexyl-5-(3,5-dichlorophenyl)sulfanyl-1-(4-pyridylmethyl)pyrrol-3-yl]methyl carbamate (C24H25Cl2N3O2S)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C2=C(N(C=C2COC(=O)N)CC3=CC=NC=C3)SC4=CC(=CC(=C4)Cl)Cl

InChI

InChI=1S/C24H25Cl2N3O2S/c25-19-10-20(26)12-21(11-19)32-23-22(17-4-2-1-3-5-17)18(15-31-24(27)30)14-29(23)13-16-6-8-28-9-7-16/h6-12,14,17H,1-5,13,15H2,(H2,27,30)

InChIKey

ROHPFIUQSQSFRQ-UHFFFAOYSA-N

Compound name

[4-cyclohexyl-5-(3,5-dichlorophenyl)sulfanyl-1-(pyridin-4-ylmethyl)pyrrol-3-yl]methyl carbamate

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]+	490.11174	214.2
[M+Na]+	512.09368	220.6
[M-H]-	488.09718	222.7
[M+NH4]+	507.13828	221.8
[M+K]+	528.06762	212.1
[M+H-H2O]+	472.10172	204.5
[M+HCOO]-	534.10266	217.3
[M+CH3COO]-	548.11831	220.9
[M+Na-2H]-	510.07913	208.0
[M]+	489.10391	216.9
[M]-	489.10501	216.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.11174

214.2

[M+Na]+

512.09368

220.6

[M-H]-

488.09718

222.7

[M+NH4]+

507.13828

221.8

[M+K]+

528.06762

212.1

[M+H-H2O]+

472.10172

204.5

[M+HCOO]-

534.10266

217.3

[M+CH3COO]-

548.11831

220.9

[M+Na-2H]-

510.07913

208.0

[M]+

489.10391

216.9

[M]-

489.10501

216.9

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

[4-cyclohexyl-5-(3,5-dichlorophenyl)sulfanyl-1-(4-pyridylmethyl)pyrrol-3-yl]methyl carbamate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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