PubChemLite - Methyl-diphenyl-(trifluoromethyl)[?] (C25H17F3N6)

Structural Information

Molecular Formula

SMILES

CC1C2=NN=C(N2C3=C(C=C(C=C3)C(F)(F)F)N4C1=NN=C4C5=CC=CC=C5)C6=CC=CC=C6

InChI

InChI=1S/C25H17F3N6/c1-15-21-29-31-23(16-8-4-2-5-9-16)33(21)19-13-12-18(25(26,27)28)14-20(19)34-22(15)30-32-24(34)17-10-6-3-7-11-17/h2-15H,1H3

InChIKey

MMWXDDXNMVKHJF-UHFFFAOYSA-N

Compound name

7-methyl-3,11-diphenyl-15-(trifluoromethyl)-2,4,5,9,10,12-hexazatetracyclo[11.4.0.02,6.08,12]heptadeca-1(13),3,5,8,10,14,16-heptaene

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]+	459.15395	210.1
[M+Na]+	481.13589	223.9
[M-H]-	457.13939	215.4
[M+NH4]+	476.18049	217.4
[M+K]+	497.10983	216.3
[M+H-H2O]+	441.14393	195.2
[M+HCOO]-	503.14487	221.2
[M+CH3COO]-	517.16052	217.8
[M+Na-2H]-	479.12134	211.3
[M]+	458.14612	209.0
[M]-	458.14722	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.15395

210.1

[M+Na]+

481.13589

223.9

[M-H]-

457.13939

215.4

[M+NH4]+

476.18049

217.4

[M+K]+

497.10983

216.3

[M+H-H2O]+

441.14393

195.2

[M+HCOO]-

503.14487

221.2

[M+CH3COO]-

517.16052

217.8

[M+Na-2H]-

479.12134

211.3

[M]+

458.14612

209.0

[M]-

458.14722

209.0

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

Methyl-diphenyl-(trifluoromethyl)[?]

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe