PubChemLite - 2,2-dimethylbut-3-enyl-methyl-(trifluoromethyl)[?]thione (C18H22F3N3S)

Structural Information

Molecular Formula

SMILES

C[C@H]1CN2C3=C(CN1CC(C)(C)C=C)C=C(C=C3NC2=S)C(F)(F)F

InChI

InChI=1S/C18H22F3N3S/c1-5-17(3,4)10-23-9-12-6-13(18(19,20)21)7-14-15(12)24(8-11(23)2)16(25)22-14/h5-7,11H,1,8-10H2,2-4H3,(H,22,25)/t11-/m0/s1

InChIKey

DJKUKNXFVFXDCZ-NSHDSACASA-N

Compound name

(11S)-10-(2,2-dimethylbut-3-enyl)-11-methyl-6-(trifluoromethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-4,6,8(13)-triene-2-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]+	370.15593	184.6
[M+Na]+	392.13787	194.1
[M-H]-	368.14137	182.6
[M+NH4]+	387.18247	197.4
[M+K]+	408.11181	190.4
[M+H-H2O]+	352.14591	175.8
[M+HCOO]-	414.14685	189.1
[M+CH3COO]-	428.16250	216.2
[M+Na-2H]-	390.12332	184.1
[M]+	369.14810	181.9
[M]-	369.14920	181.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.15593

184.6

[M+Na]+

392.13787

194.1

[M-H]-

368.14137

182.6

[M+NH4]+

387.18247

197.4

[M+K]+

408.11181

190.4

[M+H-H2O]+

352.14591

175.8

[M+HCOO]-

414.14685

189.1

[M+CH3COO]-

428.16250

216.2

[M+Na-2H]-

390.12332

184.1

[M]+

369.14810

181.9

[M]-

369.14920

181.9

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

2,2-dimethylbut-3-enyl-methyl-(trifluoromethyl)[?]thione

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe