CID 539515

3-(heptafluoropropyl)-1h-1,2,4-triazol-5-amine

Structural Information

Molecular Formula
C5H3F7N4
SMILES
C1(=NC(=NN1)N)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C5H3F7N4/c6-3(7,1-14-2(13)16-15-1)4(8,9)5(10,11)12/h(H3,13,14,15,16)
InChIKey
WRONHTPBJGQDGJ-UHFFFAOYSA-N
Compound name
5-(1,1,2,2,3,3,3-heptafluoropropyl)-1H-1,2,4-triazol-3-amine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

0
Patents

252.0246 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.03188 143.1
[M+Na]+ 275.01382 153.1
[M-H]- 251.01732 133.2
[M+NH4]+ 270.05842 156.6
[M+K]+ 290.98776 149.3
[M+H-H2O]+ 235.02186 131.2
[M+HCOO]- 297.02280 152.3
[M+CH3COO]- 311.03845 191.0
[M+Na-2H]- 272.99927 147.7
[M]+ 252.02405 130.1
[M]- 252.02515 130.1
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.