CID 23067454

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

Structural Information

Molecular Formula
C4H4F3N3
SMILES
CN1C=NN=C1C(F)(F)F
InChI
InChI=1S/C4H4F3N3/c1-10-2-8-9-3(10)4(5,6)7/h2H,1H3
InChIKey
XEDUWWNYQLJIJX-UHFFFAOYSA-N
Compound name
4-methyl-3-(trifluoromethyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

94
Patents

151.03574 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.043016 123.7
[M+Na]+ 174.024958 134.7
[M-H]- 150.028464 120.1
[M+NH4]+ 169.069563 142.9
[M+K]+ 189.998898 133.3
[M+H-H2O]+ 134.033000 114.4
[M+HCOO]- 196.033941 141.9
[M+CH3COO]- 210.049591 173.8
[M+Na-2H]- 172.010406 130.2
[M]+ 151.03519142 120.3
[M]- 151.03628858 120.3
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