PubChemLite - 178980-21-7 (C24H22Cl2N4O2S)

Structural Information

Molecular Formula

SMILES

CC(C)C1=C(N(C(=N1)COC(=O)N)CC2=CC3=CC=CC=C3N=C2)SC4=CC(=CC(=C4)Cl)Cl

InChI

InChI=1S/C24H22Cl2N4O2S/c1-14(2)22-23(33-19-9-17(25)8-18(26)10-19)30(21(29-22)13-32-24(27)31)12-15-7-16-5-3-4-6-20(16)28-11-15/h3-11,14H,12-13H2,1-2H3,(H2,27,31)

InChIKey

SQNQYJGMGCYQSN-UHFFFAOYSA-N

Compound name

[5-(3,5-dichlorophenyl)sulfanyl-4-propan-2-yl-1-(quinolin-3-ylmethyl)imidazol-2-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]+	501.09133	214.9
[M+Na]+	523.07327	225.4
[M-H]-	499.07677	221.7
[M+NH4]+	518.11787	222.5
[M+K]+	539.04721	217.0
[M+H-H2O]+	483.08131	205.7
[M+HCOO]-	545.08225	219.6
[M+CH3COO]-	559.09790	222.8
[M+Na-2H]-	521.05872	211.7
[M]+	500.08350	224.7
[M]-	500.08460	224.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.09133

214.9

[M+Na]+

523.07327

225.4

[M-H]-

499.07677

221.7

[M+NH4]+

518.11787

222.5

[M+K]+

539.04721

217.0

[M+H-H2O]+

483.08131

205.7

[M+HCOO]-

545.08225

219.6

[M+CH3COO]-

559.09790

222.8

[M+Na-2H]-

521.05872

211.7

[M]+

500.08350

224.7

[M]-

500.08460

224.7

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

178980-21-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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