CID 588080

86404-63-9

Structural Information

Molecular Formula

C₁₀H₇F₂N₃O

SMILES

C1=CC(=C(C=C1F)F)C(=O)CN2C=NC=N2

InChI

InChI=1S/C10H7F2N3O/c11-7-1-2-8(9(12)3-7)10(16)4-15-6-13-5-14-15/h1-3,5-6H,4H2

InChIKey

XCHRPVARHBCFMJ-UHFFFAOYSA-N

Compound name

1-(2,4-difluorophenyl)-2-(1,2,4-triazol-1-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 395
Patents: 223.05573 Da
Monoisotopic Mass: 1.7
XlogP (predicted)

Profile

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]+	224.06301	143.2
[M+Na]+	246.04495	153.4
[M-H]-	222.04845	144.0
[M+NH4]+	241.08955	159.1
[M+K]+	262.01889	149.7
[M+H-H2O]+	206.05299	132.7
[M+HCOO]-	268.05393	163.0
[M+CH3COO]-	282.06958	187.8
[M+Na-2H]-	244.03040	147.0
[M]+	223.05518	142.0
[M]-	223.05628	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe