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

0
Patents

313.04498 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.05226 160.9
[M+Na]+ 336.03420 170.8
[M-H]- 312.03770 154.3
[M+NH4]+ 331.07880 172.2
[M+K]+ 352.00814 164.8
[M+H-H2O]+ 296.04224 147.5
[M+HCOO]- 358.04318 169.1
[M+CH3COO]- 372.05883 200.1
[M+Na-2H]- 334.01965 165.2
[M]+ 313.04443 149.8
[M]- 313.04553 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