CID 2783212

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

Structural Information

Molecular Formula
C4H4F3N3
SMILES
CC1=NC(=NN1)C(F)(F)F
InChI
InChI=1S/C4H4F3N3/c1-2-8-3(10-9-2)4(5,6)7/h1H3,(H,8,9,10)
InChIKey
ZWXAVIBKKKTERN-UHFFFAOYSA-N
Compound name
5-methyl-3-(trifluoromethyl)-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

342
Patents

151.03574 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.04302 124.5
[M+Na]+ 174.02496 135.1
[M-H]- 150.02846 119.6
[M+NH4]+ 169.06956 143.0
[M+K]+ 189.99890 132.7
[M+H-H2O]+ 134.03300 115.5
[M+HCOO]- 196.03394 141.2
[M+CH3COO]- 210.04959 171.1
[M+Na-2H]- 172.01041 130.5
[M]+ 151.03519 119.2
[M]- 151.03629 119.2
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

patents stripe