PubChemLite - 292056-77-0 (C22H14Cl2F3N3O2S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)C(F)(F)F)C2=CC=C(O2)/C=N/N=C/3\NC(=O)C(S3)CC4=C(C(=CC=C4)Cl)Cl

InChI

InChI=1S/C22H14Cl2F3N3O2S/c23-16-6-2-4-13(19(16)24)10-18-20(31)29-21(33-18)30-28-11-15-7-8-17(32-15)12-3-1-5-14(9-12)22(25,26)27/h1-9,11,18H,10H2,(H,29,30,31)/b28-11+

InChIKey

KRMQVOHTSBTKJG-IPBVOBEMSA-N

Compound name

(2E)-5-[(2,3-dichlorophenyl)methyl]-2-[(E)-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]methylidenehydrazinylidene]-1,3-thiazolidin-4-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]+	512.02086	220.3
[M+Na]+	534.00280	230.8
[M-H]-	510.00630	230.4
[M+NH4]+	529.04740	230.1
[M+K]+	549.97674	222.4
[M+H-H2O]+	494.01084	210.3
[M+HCOO]-	556.01178	226.5
[M+CH3COO]-	570.02743	228.6
[M+Na-2H]-	531.98825	215.1
[M]+	511.01303	223.4
[M]-	511.01413	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.02086

220.3

[M+Na]+

534.00280

230.8

[M-H]-

510.00630

230.4

[M+NH4]+

529.04740

230.1

[M+K]+

549.97674

222.4

[M+H-H2O]+

494.01084

210.3

[M+HCOO]-

556.01178

226.5

[M+CH3COO]-

570.02743

228.6

[M+Na-2H]-

531.98825

215.1

[M]+

511.01303

223.4

[M]-

511.01413

223.4

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

292056-77-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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