PubChemLite - Brn 4603074 (C30H29F2N3)

Structural Information

Molecular Formula

SMILES

C1CN2CC3=C(CC2CN1CCC=C(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F)C6=CC=CC=C6N3

InChI

InChI=1S/C30H29F2N3/c31-23-11-7-21(8-12-23)26(22-9-13-24(32)14-10-22)5-3-15-34-16-17-35-20-30-28(18-25(35)19-34)27-4-1-2-6-29(27)33-30/h1-2,4-14,25,33H,3,15-20H2

InChIKey

UGVKHAVPHGAWFG-UHFFFAOYSA-N

Compound name

6-[4,4-bis(4-fluorophenyl)but-3-enyl]-3,6,17-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),11,13,15-tetraene

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]+	470.24022	217.3
[M+Na]+	492.22216	222.7
[M-H]-	468.22566	220.1
[M+NH4]+	487.26676	224.2
[M+K]+	508.19610	210.6
[M+H-H2O]+	452.23020	202.1
[M+HCOO]-	514.23114	223.9
[M+CH3COO]-	528.24679	221.6
[M+Na-2H]-	490.20761	214.4
[M]+	469.23239	209.6
[M]-	469.23349	209.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

470.24022

217.3

[M+Na]+

492.22216

222.7

[M-H]-

468.22566

220.1

[M+NH4]+

487.26676

224.2

[M+K]+

508.19610

210.6

[M+H-H2O]+

452.23020

202.1

[M+HCOO]-

514.23114

223.9

[M+CH3COO]-

528.24679

221.6

[M+Na-2H]-

490.20761

214.4

[M]+

469.23239

209.6

[M]-

469.23349

209.6

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

Brn 4603074

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe