84696-96-8 (C21H16F3N3O3S2)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C=C(C=C2)C(F)(F)F)N(C1=C3C(=O)N(C(=S)S3)C(C4=CC=CC=C4)C(=O)O)C

InChI

InChI=1S/C21H16F3N3O3S2/c1-25-13-9-8-12(21(22,23)24)10-14(13)26(2)17(25)16-18(28)27(20(31)32-16)15(19(29)30)11-6-4-3-5-7-11/h3-10,15H,1-2H3,(H,29,30)

InChIKey

TXKRNJGBKZJYCQ-UHFFFAOYSA-N

Compound name

2-[5-[1,3-dimethyl-5-(trifluoromethyl)benzimidazol-2-ylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]-2-phenylacetic acid

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]+	480.065806	207.9
[M+Na]+	502.047748	217.5
[M-H]-	478.051254	210.4
[M+NH4]+	497.092353	217.0
[M+K]+	518.021688	209.8
[M+H-H2O]+	462.055790	200.4
[M+HCOO]-	524.056731	208.1
[M+CH3COO]-	538.072381	230.7
[M+Na-2H]-	500.033196	199.4
[M]+	479.05798142	207.0
[M]-	479.05907858	207.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

480.065806

207.9

[M+Na]+

502.047748

217.5

[M-H]-

478.051254

210.4

[M+NH4]+

497.092353

217.0

[M+K]+

518.021688

209.8

[M+H-H2O]+

462.055790

200.4

[M+HCOO]-

524.056731

208.1

[M+CH3COO]-

538.072381

230.7

[M+Na-2H]-

500.033196

199.4

[M]+

479.05798142

207.0

[M]-

479.05907858

207.0

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

84696-96-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe