PubChemLite - 4-(4-bromophenyl)-1-[3-(carbazol-9-ylmethyl)-5-sulfanyl-1,2,4-triazol-4-yl]-3-chloro-azetidin-2-one (C24H17BrClN5OS)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C3=CC=CC=C3N2CC4=NNC(=S)N4N5C(C(C5=O)Cl)C6=CC=C(C=C6)Br

InChI

InChI=1S/C24H17BrClN5OS/c25-15-11-9-14(10-12-15)22-21(26)23(32)31(22)30-20(27-28-24(30)33)13-29-18-7-3-1-5-16(18)17-6-2-4-8-19(17)29/h1-12,21-22H,13H2,(H,28,33)

InChIKey

BYOFPJIIJPBUPZ-UHFFFAOYSA-N

Compound name

4-(4-bromophenyl)-1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloroazetidin-2-one

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]+	538.00984	196.5
[M+Na]+	559.99178	212.6
[M-H]-	535.99528	207.6
[M+NH4]+	555.03638	201.6
[M+K]+	575.96572	200.1
[M+H-H2O]+	519.99982	190.5
[M+HCOO]-	582.00076	203.5
[M+CH3COO]-	596.01641	207.7
[M+Na-2H]-	557.97723	196.1
[M]+	537.00201	228.8
[M]-	537.00311	228.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.00984

196.5

[M+Na]+

559.99178

212.6

[M-H]-

535.99528

207.6

[M+NH4]+

555.03638

201.6

[M+K]+

575.96572

200.1

[M+H-H2O]+

519.99982

190.5

[M+HCOO]-

582.00076

203.5

[M+CH3COO]-

596.01641

207.7

[M+Na-2H]-

557.97723

196.1

[M]+

537.00201

228.8

[M]-

537.00311

228.8

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

4-(4-bromophenyl)-1-[3-(carbazol-9-ylmethyl)-5-sulfanyl-1,2,4-triazol-4-yl]-3-chloro-azetidin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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