PubChemLite - Tubulozole (C23H23Cl2N3O4S)

Structural Information

Molecular Formula

SMILES

CCOC(=O)NC1=CC=C(C=C1)SCC2COC(O2)(CN3C=CN=C3)C4=C(C=C(C=C4)Cl)Cl

InChI

InChI=1S/C23H23Cl2N3O4S/c1-2-30-22(29)27-17-4-6-19(7-5-17)33-13-18-12-31-23(32-18,14-28-10-9-26-15-28)20-8-3-16(24)11-21(20)25/h3-11,15,18H,2,12-14H2,1H3,(H,27,29)

InChIKey

OGPIBXIQNMQSPY-UHFFFAOYSA-N

Compound name

ethyl N-[4-[[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methylsulfanyl]phenyl]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]+	508.08592	214.9
[M+Na]+	530.06786	228.2
[M+NH4]+	525.11246	222.5
[M+K]+	546.04180	220.4
[M-H]-	506.07136	222.9
[M+Na-2H]-	528.05331	222.5
[M]+	507.07809	220.2
[M]-	507.07919	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

508.08592

214.9

[M+Na]+

530.06786

228.2

[M+NH4]+

525.11246

222.5

[M+K]+

546.04180

220.4

[M-H]-

506.07136

222.9

[M+Na-2H]-

528.05331

222.5

[M]+

507.07809

220.2

[M]-

507.07919

220.2

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

Tubulozole

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe