PubChemLite - 2,2-dimethylbut-3-enyl-methyl-(trifluoromethyl)[?]one (C18H22F3N3O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H22F3N3O/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

JYJVNBPVSDSZNI-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)-trien-2-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]+	354.17878	181.0
[M+Na]+	376.16072	190.8
[M-H]-	352.16422	179.4
[M+NH4]+	371.20532	193.9
[M+K]+	392.13466	187.7
[M+H-H2O]+	336.16876	171.7
[M+HCOO]-	398.16970	190.4
[M+CH3COO]-	412.18535	214.8
[M+Na-2H]-	374.14617	183.3
[M]+	353.17095	177.3
[M]-	353.17205	177.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

354.17878

181.0

[M+Na]+

376.16072

190.8

[M-H]-

352.16422

179.4

[M+NH4]+

371.20532

193.9

[M+K]+

392.13466

187.7

[M+H-H2O]+

336.16876

171.7

[M+HCOO]-

398.16970

190.4

[M+CH3COO]-

412.18535

214.8

[M+Na-2H]-

374.14617

183.3

[M]+

353.17095

177.3

[M]-

353.17205

177.3

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)[?]one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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