CID 55263432

5-(trifluoromethyl)-4h-1,2,4-triazole-3-carbaldehyde

Structural Information

Molecular Formula

C₄H₂F₃N₃O

SMILES

C(=O)C1=NNC(=N1)C(F)(F)F

InChI

InChI=1S/C4H2F3N3O/c5-4(6,7)3-8-2(1-11)9-10-3/h1H,(H,8,9,10)

InChIKey

JFKOOQUKAXXRON-UHFFFAOYSA-N

Compound name

5-(trifluoromethyl)-1H-1,2,4-triazole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 165.015 Da
Monoisotopic Mass: 0.7
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]+	166.02228	126.4
[M+Na]+	188.00422	137.2
[M-H]-	164.00772	121.4
[M+NH4]+	183.04882	144.1
[M+K]+	203.97816	134.6
[M+H-H2O]+	148.01226	117.3
[M+HCOO]-	210.01320	143.4
[M+CH3COO]-	224.02885	172.1
[M+Na-2H]-	185.98967	132.4
[M]+	165.01445	121.8
[M]-	165.01555	121.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe