PubChemLite - Nsc635550 (C20H14Cl2N4O2S)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)/C=C\2/C(=O)N3C(=NN=C3S2)CCC(=O)NC4=C(C=CC(=C4)Cl)Cl

InChI

InChI=1S/C20H14Cl2N4O2S/c21-13-6-7-14(22)15(11-13)23-18(27)9-8-17-24-25-20-26(17)19(28)16(29-20)10-12-4-2-1-3-5-12/h1-7,10-11H,8-9H2,(H,23,27)/b16-10-

InChIKey

UACMQTLRFLWSIU-YBEGLDIGSA-N

Compound name

3-[(6Z)-6-benzylidene-5-oxo-[1,3]thiazolo[2,3-c][1,2,4]triazol-3-yl]-N-(2,5-dichlorophenyl)propanamide

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]+	445.02873	203.3
[M+Na]+	467.01067	216.0
[M-H]-	443.01417	211.6
[M+NH4]+	462.05527	215.3
[M+K]+	482.98461	207.3
[M+H-H2O]+	427.01871	195.2
[M+HCOO]-	489.01965	212.1
[M+CH3COO]-	503.03530	213.2
[M+Na-2H]-	464.99612	200.8
[M]+	444.02090	212.3
[M]-	444.02200	212.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

445.02873

203.3

[M+Na]+

467.01067

216.0

[M-H]-

443.01417

211.6

[M+NH4]+

462.05527

215.3

[M+K]+

482.98461

207.3

[M+H-H2O]+

427.01871

195.2

[M+HCOO]-

489.01965

212.1

[M+CH3COO]-

503.03530

213.2

[M+Na-2H]-

464.99612

200.8

[M]+

444.02090

212.3

[M]-

444.02200

212.3

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

Nsc635550

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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