CID 156600070

Ns00114933

Structural Information

Molecular Formula
C6H9F3N3
SMILES
C[N+]1=CN(N=C1)CCC(F)(F)F
InChI
InChI=1S/C6H9F3N3/c1-11-4-10-12(5-11)3-2-6(7,8)9/h4-5H,2-3H2,1H3/q+1
InChIKey
VCQVEVBUVJAQLX-UHFFFAOYSA-N
Compound name
4-methyl-1-(3,3,3-trifluoropropyl)-1,2,4-triazol-4-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
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 131.8
[M+Na]+ 203.06408 142.0
[M-H]- 179.06758 128.3
[M+NH4]+ 198.10868 149.7
[M+K]+ 219.03802 134.8
[M+H-H2O]+ 163.07212 125.0
[M+HCOO]- 225.07306 149.2
[M+CH3COO]- 239.08871 173.3
[M+Na-2H]- 201.04953 140.2
[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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.