PubChemLite - 1-[3-(carbazol-9-ylmethyl)-5-sulfanyl-1,2,4-triazol-4-yl]-3-chloro-4-(3-methoxyphenyl)azetidin-2-one (C25H20ClN5O2S)

Structural Information

Molecular Formula

SMILES

COC1=CC=CC(=C1)C2C(C(=O)N2N3C(=NNC3=S)CN4C5=CC=CC=C5C6=CC=CC=C64)Cl

InChI

InChI=1S/C25H20ClN5O2S/c1-33-16-8-6-7-15(13-16)23-22(26)24(32)31(23)30-21(27-28-25(30)34)14-29-19-11-4-2-9-17(19)18-10-3-5-12-20(18)29/h2-13,22-23H,14H2,1H3,(H,28,34)

InChIKey

WSNVDZBLTWXLPB-UHFFFAOYSA-N

Compound name

1-[3-(carbazol-9-ylmethyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]-3-chloro-4-(3-methoxyphenyl)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]+	490.10991	210.3
[M+Na]+	512.09185	223.0
[M-H]-	488.09535	218.7
[M+NH4]+	507.13645	211.9
[M+K]+	528.06579	216.2
[M+H-H2O]+	472.09989	195.3
[M+HCOO]-	534.10083	217.6
[M+CH3COO]-	548.11648	218.5
[M+Na-2H]-	510.07730	206.5
[M]+	489.10208	227.1
[M]-	489.10318	227.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.10991

210.3

[M+Na]+

512.09185

223.0

[M-H]-

488.09535

218.7

[M+NH4]+

507.13645

211.9

[M+K]+

528.06579

216.2

[M+H-H2O]+

472.09989

195.3

[M+HCOO]-

534.10083

217.6

[M+CH3COO]-

548.11648

218.5

[M+Na-2H]-

510.07730

206.5

[M]+

489.10208

227.1

[M]-

489.10318

227.1

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-methoxyphenyl)azetidin-2-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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