CID 137965930

2230804-27-8

Structural Information

Molecular Formula

C₆H₇ClF₂N₄

SMILES

C1CN2C(=NN=C2C(F)(F)Cl)CN1

InChI

InChI=1S/C6H7ClF2N4/c7-6(8,9)5-12-11-4-3-10-1-2-13(4)5/h10H,1-3H2

InChIKey

OEXNHQSEWBKTSM-UHFFFAOYSA-N

Compound name

3-[chloro(difluoro)methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyrazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 208.03273 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]+	209.040006	140.5
[M+Na]+	231.021948	150.2
[M-H]-	207.025454	135.3
[M+NH4]+	226.066553	156.8
[M+K]+	246.995888	145.3
[M+H-H2O]+	191.029990	131.0
[M+HCOO]-	253.030931	148.4
[M+CH3COO]-	267.046581	151.0
[M+Na-2H]-	229.007396	146.2
[M]+	208.03218142	135.6
[M]-	208.03327858	135.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.