PubChemLite - Schembl6160346 (C22H30Cl2N2O4S)

Structural Information

Molecular Formula

SMILES

CC1=NC(=C(N1COCCOCOC(=O)C(C)(C)C)SC2=CC(=CC(=C2)Cl)Cl)C(C)C

InChI

InChI=1S/C22H30Cl2N2O4S/c1-14(2)19-20(31-18-10-16(23)9-17(24)11-18)26(15(3)25-19)12-28-7-8-29-13-30-21(27)22(4,5)6/h9-11,14H,7-8,12-13H2,1-6H3

InChIKey

ZPJYHXNSPXQZQR-UHFFFAOYSA-N

Compound name

2-[[5-(3,5-dichlorophenyl)sulfanyl-2-methyl-4-propan-2-ylimidazol-1-yl]methoxy]ethoxymethyl 2,2-dimethylpropanoate

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]+	489.13762	213.1
[M+Na]+	511.11956	220.9
[M-H]-	487.12306	217.5
[M+NH4]+	506.16416	222.7
[M+K]+	527.09350	215.5
[M+H-H2O]+	471.12760	206.2
[M+HCOO]-	533.12854	215.9
[M+CH3COO]-	547.14419	235.3
[M+Na-2H]-	509.10501	207.1
[M]+	488.12979	226.9
[M]-	488.13089	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.13762

213.1

[M+Na]+

511.11956

220.9

[M-H]-

487.12306

217.5

[M+NH4]+

506.16416

222.7

[M+K]+

527.09350

215.5

[M+H-H2O]+

471.12760

206.2

[M+HCOO]-

533.12854

215.9

[M+CH3COO]-

547.14419

235.3

[M+Na-2H]-

509.10501

207.1

[M]+

488.12979

226.9

[M]-

488.13089

226.9

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

Schembl6160346

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe