CID 61351269

5-(difluoromethyl)-3-(propan-2-yl)-1h-1,2,4-triazole

Structural Information

Molecular Formula
C6H9F2N3
SMILES
CC(C)C1=NNC(=N1)C(F)F
InChI
InChI=1S/C6H9F2N3/c1-3(2)5-9-6(4(7)8)11-10-5/h3-4H,1-2H3,(H,9,10,11)
InChIKey
IOIXQNULIKCUTE-UHFFFAOYSA-N
Compound name
5-(difluoromethyl)-3-propan-2-yl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

161.07645 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 162.08373 130.7
[M+Na]+ 184.06567 139.4
[M-H]- 160.06917 126.6
[M+NH4]+ 179.11027 148.6
[M+K]+ 200.03961 137.4
[M+H-H2O]+ 144.07371 121.7
[M+HCOO]- 206.07465 147.4
[M+CH3COO]- 220.09030 176.3
[M+Na-2H]- 182.05112 133.3
[M]+ 161.07590 126.7
[M]- 161.07700 126.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.