CID 156600088

Ns00114934

Structural Information

Molecular Formula
C9H15F3N3
SMILES
CCCC[N+]1=CN(N=C1)CCC(F)(F)F
InChI
InChI=1S/C9H15F3N3/c1-2-3-5-14-7-13-15(8-14)6-4-9(10,11)12/h7-8H,2-6H2,1H3/q+1
InChIKey
ZNPVLQJPDRNCLA-UHFFFAOYSA-N
Compound name
4-butyl-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

222.12181 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.12909 146.0
[M+Na]+ 245.11103 154.9
[M-H]- 221.11453 142.0
[M+NH4]+ 240.15563 162.2
[M+K]+ 261.08497 146.9
[M+H-H2O]+ 205.11907 138.6
[M+HCOO]- 267.12001 162.4
[M+CH3COO]- 281.13566 182.3
[M+Na-2H]- 243.09648 152.8
[M]+ 222.12126 143.1
[M]- 222.12236 143.2
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

No patent data available for this compound.