CID 84033070

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

Structural Information

Molecular Formula

C₅H₄F₃N₃O

SMILES

CN1C(=NC(=N1)C(F)(F)F)C=O

InChI

InChI=1S/C5H4F3N3O/c1-11-3(2-12)9-4(10-11)5(6,7)8/h2H,1H3

InChIKey

KHEGIWRXKYXWNL-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 179.03064 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]+	180.037916	130.1
[M+Na]+	202.019858	141.9
[M-H]-	178.023364	126.8
[M+NH4]+	197.064463	148.4
[M+K]+	217.993798	139.9
[M+H-H2O]+	162.027900	120.9
[M+HCOO]-	224.028841	148.3
[M+CH3COO]-	238.044491	179.0
[M+Na-2H]-	200.005306	135.5
[M]+	179.03009142	128.2
[M]-	179.03118858	128.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe