PubChemLite - 1-[3-(carbazol-9-ylmethyl)-5-sulfanyl-1,2,4-triazol-4-yl]-3-chloro-4-(3-chlorophenyl)azetidin-2-one (C24H17Cl2N5OS)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H17Cl2N5OS/c25-15-7-5-6-14(12-15)22-21(26)23(32)31(22)30-20(27-28-24(30)33)13-29-18-10-3-1-8-16(18)17-9-2-4-11-19(17)29/h1-12,21-22H,13H2,(H,28,33)

InChIKey

YMVVAOFACWTCIH-UHFFFAOYSA-N

Compound name

1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-chlorophenyl)azetidin-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]+	494.06038	205.5
[M+Na]+	516.04232	219.5
[M-H]-	492.04582	213.1
[M+NH4]+	511.08692	207.9
[M+K]+	532.01626	211.8
[M+H-H2O]+	476.05036	190.7
[M+HCOO]-	538.05130	208.3
[M+CH3COO]-	552.06695	213.8
[M+Na-2H]-	514.02777	201.6
[M]+	493.05255	221.8
[M]-	493.05365	221.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

494.06038

205.5

[M+Na]+

516.04232

219.5

[M-H]-

492.04582

213.1

[M+NH4]+

511.08692

207.9

[M+K]+

532.01626

211.8

[M+H-H2O]+

476.05036

190.7

[M+HCOO]-

538.05130

208.3

[M+CH3COO]-

552.06695

213.8

[M+Na-2H]-

514.02777

201.6

[M]+

493.05255

221.8

[M]-

493.05365

221.8

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

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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