CID 130649469

2172499-32-8

Structural Information

Molecular Formula

C₅H₈F₂N₄

SMILES

CN1C(=C(N=N1)CN)C(F)F

InChI

InChI=1S/C5H8F2N4/c1-11-4(5(6)7)3(2-8)9-10-11/h5H,2,8H2,1H3

InChIKey

SIZYQJUOGKUUEN-UHFFFAOYSA-N

Compound name

[5-(difluoromethyl)-1-methyltriazol-4-yl]methanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 162.0717 Da
Monoisotopic Mass: -0.8
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]+	163.07898	129.5
[M+Na]+	185.06092	139.4
[M-H]-	161.06442	126.8
[M+NH4]+	180.10552	147.9
[M+K]+	201.03486	137.6
[M+H-H2O]+	145.06896	120.2
[M+HCOO]-	207.06990	149.5
[M+CH3COO]-	221.08555	180.3
[M+Na-2H]-	183.04637	133.0
[M]+	162.07115	126.4
[M]-	162.07225	126.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe