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

65
Patents

151.03574 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 152.04302 123.7
[M+Na]+ 174.02496 134.7
[M-H]- 150.02846 120.1
[M+NH4]+ 169.06956 142.9
[M+K]+ 189.99890 133.3
[M+H-H2O]+ 134.03300 114.4
[M+HCOO]- 196.03394 141.9
[M+CH3COO]- 210.04959 173.8
[M+Na-2H]- 172.01041 130.2
[M]+ 151.03519 120.3
[M]- 151.03629 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