CID 18315070

Schembl4407888

Structural Information

Molecular Formula

C₄H₅F₂N₃O

SMILES

CC1=NNC(=O)N1C(F)F

InChI

InChI=1S/C4H5F2N3O/c1-2-7-8-4(10)9(2)3(5)6/h3H,1H3,(H,8,10)

InChIKey

XTTLZJXMGRHJPT-UHFFFAOYSA-N

Compound name

4-(difluoromethyl)-3-methyl-1H-1,2,4-triazol-5-one

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 61
Patents: 149.04007 Da
Monoisotopic Mass: 0.3
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]+	150.047346	123.3
[M+Na]+	172.029288	134.3
[M-H]-	148.032794	119.9
[M+NH4]+	167.073893	142.0
[M+K]+	188.003228	132.2
[M+H-H2O]+	132.037330	114.9
[M+HCOO]-	194.038271	142.1
[M+CH3COO]-	208.053921	171.8
[M+Na-2H]-	170.014736	127.4
[M]+	149.03952142	120.4
[M]-	149.04061858	120.4

Literature stripe

literature stripe

Patent stripe

patents stripe