PubChemLite - 134793-47-8 (C17H13F3N6O2S3)

Structural Information

Molecular Formula

SMILES

C=CNC(=S)N1C(=O)C(=NN(C1=S)C(=S)NC=C)C2=CC=CC=C2NC(=O)C(F)(F)F

InChI

InChI=1S/C17H13F3N6O2S3/c1-3-21-14(29)25-12(27)11(24-26(16(25)31)15(30)22-4-2)9-7-5-6-8-10(9)23-13(28)17(18,19)20/h3-8H,1-2H2,(H,21,29)(H,22,30)(H,23,28)

InChIKey

FFLNCWNLBCUZJK-UHFFFAOYSA-N

Compound name

N-[2-[2,4-bis(ethenylcarbamothioyl)-5-oxo-3-sulfanylidene-1,2,4-triazin-6-yl]phenyl]-2,2,2-trifluoroacetamide

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]+	487.02870	201.9
[M+Na]+	509.01064	209.1
[M-H]-	485.01414	199.2
[M+NH4]+	504.05524	205.0
[M+K]+	524.98458	196.2
[M+H-H2O]+	469.01868	190.9
[M+HCOO]-	531.01962	201.2
[M+CH3COO]-	545.03527	237.5
[M+Na-2H]-	506.99609	200.3
[M]+	486.02087	197.3
[M]-	486.02197	197.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.02870

201.9

[M+Na]+

509.01064

209.1

[M-H]-

485.01414

199.2

[M+NH4]+

504.05524

205.0

[M+K]+

524.98458

196.2

[M+H-H2O]+

469.01868

190.9

[M+HCOO]-

531.01962

201.2

[M+CH3COO]-

545.03527

237.5

[M+Na-2H]-

506.99609

200.3

[M]+

486.02087

197.3

[M]-

486.02197

197.3

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

134793-47-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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