PubChemLite - (z)-fluoro-(3-pyridylmethylene)-(trifluoromethyl)[?]thione (C16H9F4N3S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CN=C1)/C=C\2/[C@]3(C4=C(C=CC(=C4S2)F)NC(=S)N3)C(F)(F)F

InChI

InChI=1S/C16H9F4N3S2/c17-9-3-4-10-12-13(9)25-11(6-8-2-1-5-21-7-8)15(12,16(18,19)20)23-14(24)22-10/h1-7H,(H2,22,23,24)/b11-6-/t15-/m0/s1

InChIKey

OKSHTPPOIIFEGH-FTXNUJCXSA-N

Compound name

(3Z,4S)-11-fluoro-3-(pyridin-3-ylmethylidene)-4-(trifluoromethyl)-2-thia-5,7-diazatricyclo[6.3.1.04,12]dodeca-1(11),8(12),9-triene-6-thione

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]+	384.02468	178.3
[M+Na]+	406.00662	189.5
[M-H]-	382.01012	173.9
[M+NH4]+	401.05122	192.0
[M+K]+	421.98056	179.3
[M+H-H2O]+	366.01466	169.3
[M+HCOO]-	428.01560	176.5
[M+CH3COO]-	442.03125	185.5
[M+Na-2H]-	403.99207	179.1
[M]+	383.01685	172.7
[M]-	383.01795	172.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.02468

178.3

[M+Na]+

406.00662

189.5

[M-H]-

382.01012

173.9

[M+NH4]+

401.05122

192.0

[M+K]+

421.98056

179.3

[M+H-H2O]+

366.01466

169.3

[M+HCOO]-

428.01560

176.5

[M+CH3COO]-

442.03125

185.5

[M+Na-2H]-

403.99207

179.1

[M]+

383.01685

172.7

[M]-

383.01795

172.7

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

(z)-fluoro-(3-pyridylmethylene)-(trifluoromethyl)[?]thione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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