CID 91431739

Ns00114945

Structural Information

Molecular Formula
C6H9F3N3
SMILES
CC1=[N+](C(=NN1C)C(F)(F)F)C
InChI
InChI=1S/C6H9F3N3/c1-4-11(2)5(6(7,8)9)10-12(4)3/h1-3H3/q+1
InChIKey
DJGGLWKWITYNIN-UHFFFAOYSA-N
Compound name
1,4,5-trimethyl-3-(trifluoromethyl)-1,2,4-triazol-4-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

180.07486 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 181.08214 131.0
[M+Na]+ 203.06408 143.1
[M-H]- 179.06758 128.4
[M+NH4]+ 198.10868 149.6
[M+K]+ 219.03802 135.8
[M+H-H2O]+ 163.07212 125.0
[M+HCOO]- 225.07306 148.4
[M+CH3COO]- 239.08871 175.5
[M+Na-2H]- 201.04953 138.1
[M]+ 180.07431 127.8
[M]- 180.07541 127.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.