PubChemLite - Chembl49627 (C20H16F6N6O)

Structural Information

Molecular Formula

SMILES

C1=CC(=C(C=C1N=C(N)N)C(F)(F)F)C2=CC=C(O2)C3=C(C=C(C=C3)N=C(N)N)C(F)(F)F

InChI

InChI=1S/C20H16F6N6O/c21-19(22,23)13-7-9(31-17(27)28)1-3-11(13)15-5-6-16(33-15)12-4-2-10(32-18(29)30)8-14(12)20(24,25)26/h1-8H,(H4,27,28,31)(H4,29,30,32)

InChIKey

CQIACFJXPBKTCI-UHFFFAOYSA-N

Compound name

2-[4-[5-[4-(diaminomethylideneamino)-2-(trifluoromethyl)phenyl]furan-2-yl]-3-(trifluoromethyl)phenyl]guanidine

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]+	471.13625	205.7
[M+Na]+	493.11819	212.6
[M-H]-	469.12169	210.3
[M+NH4]+	488.16279	212.9
[M+K]+	509.09213	208.2
[M+H-H2O]+	453.12623	191.5
[M+HCOO]-	515.12717	224.5
[M+CH3COO]-	529.14282	251.9
[M+Na-2H]-	491.10364	204.1
[M]+	470.12842	194.6
[M]-	470.12952	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

471.13625

205.7

[M+Na]+

493.11819

212.6

[M-H]-

469.12169

210.3

[M+NH4]+

488.16279

212.9

[M+K]+

509.09213

208.2

[M+H-H2O]+

453.12623

191.5

[M+HCOO]-

515.12717

224.5

[M+CH3COO]-

529.14282

251.9

[M+Na-2H]-

491.10364

204.1

[M]+

470.12842

194.6

[M]-

470.12952

194.6

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

Chembl49627

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe