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

335
Patents

151.03574 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.043016 124.5
[M+Na]+ 174.024958 135.1
[M-H]- 150.028464 119.6
[M+NH4]+ 169.069563 143.0
[M+K]+ 189.998898 132.7
[M+H-H2O]+ 134.033000 115.5
[M+HCOO]- 196.033941 141.2
[M+CH3COO]- 210.049591 171.1
[M+Na-2H]- 172.010406 130.5
[M]+ 151.03519142 119.2
[M]- 151.03628858 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