PubChemLite - Schembl4662860 (C18H13BrClFN4O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C(=O)NNC(=N1)CC2=C(C(=C(C=C2)Br)OC3=CC(=CC(=C3)C#N)Cl)F

InChI

InChI=1S/C18H13BrClFN4O2/c1-9-18(26)25-24-15(23-9)6-11-2-3-14(19)17(16(11)21)27-13-5-10(8-22)4-12(20)7-13/h2-5,7,9H,6H2,1H3,(H,23,24)(H,25,26)/t9-/m1/s1

InChIKey

WFGNRIAJRPMMLC-SECBINFHSA-N

Compound name

3-[6-bromo-2-fluoro-3-[[(5R)-5-methyl-6-oxo-2,5-dihydro-1H-1,2,4-triazin-3-yl]methyl]phenoxy]-5-chlorobenzonitrile

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]+	450.99672	186.8
[M+Na]+	472.97866	200.5
[M-H]-	448.98216	188.2
[M+NH4]+	468.02326	194.2
[M+K]+	488.95260	183.9
[M+H-H2O]+	432.98670	176.2
[M+HCOO]-	494.98764	193.8
[M+CH3COO]-	509.00329	194.8
[M+Na-2H]-	470.96411	187.1
[M]+	449.98889	196.9
[M]-	449.98999	196.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

450.99672

186.8

[M+Na]+

472.97866

200.5

[M-H]-

448.98216

188.2

[M+NH4]+

468.02326

194.2

[M+K]+

488.95260

183.9

[M+H-H2O]+

432.98670

176.2

[M+HCOO]-

494.98764

193.8

[M+CH3COO]-

509.00329

194.8

[M+Na-2H]-

470.96411

187.1

[M]+

449.98889

196.9

[M]-

449.98999

196.9

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

Schembl4662860

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe