CID 10903073

5-(heptafluoropropyl)-3-phenyl-1h-1,2,4-triazole

Structural Information

Molecular Formula
C11H6F7N3
SMILES
C1=CC=C(C=C1)C2=NNC(=N2)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C11H6F7N3/c12-9(13,10(14,15)11(16,17)18)8-19-7(20-21-8)6-4-2-1-3-5-6/h1-5H,(H,19,20,21)
InChIKey
AIZAMOOEHGSUGQ-UHFFFAOYSA-N
Compound name
5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-phenyl-1H-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

313.04498 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.052256 160.9
[M+Na]+ 336.034198 170.8
[M-H]- 312.037704 154.3
[M+NH4]+ 331.078803 172.2
[M+K]+ 352.008138 164.8
[M+H-H2O]+ 296.042240 147.5
[M+HCOO]- 358.043181 169.1
[M+CH3COO]- 372.058831 200.1
[M+Na-2H]- 334.019646 165.2
[M]+ 313.04443142 149.8
[M]- 313.04552858 149.8
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

patents stripe