CID 156600063

Ns00114935

Structural Information

Molecular Formula
C12H21F3N3
SMILES
CCCCCCC[N+]1=CN(N=C1)CCC(F)(F)F
InChI
InChI=1S/C12H21F3N3/c1-2-3-4-5-6-8-17-10-16-18(11-17)9-7-12(13,14)15/h10-11H,2-9H2,1H3/q+1
InChIKey
TXTXNJHIGOSHJZ-UHFFFAOYSA-N
Compound name
4-heptyl-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

264.16876 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.17604 160.1
[M+Na]+ 287.15798 167.7
[M-H]- 263.16148 155.5
[M+NH4]+ 282.20258 174.6
[M+K]+ 303.13192 158.9
[M+H-H2O]+ 247.16602 152.0
[M+HCOO]- 309.16696 175.4
[M+CH3COO]- 323.18261 191.3
[M+Na-2H]- 285.14343 165.2
[M]+ 264.16821 158.3
[M]- 264.16931 158.3
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

No patent data available for this compound.