CID 11254517

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

Structural Information

Molecular Formula
C7H6F7N3O
SMILES
CN1C(=NC(=N1)OC)C(C(C(F)(F)F)(F)F)(F)F
InChI
InChI=1S/C7H6F7N3O/c1-17-3(15-4(16-17)18-2)5(8,9)6(10,11)7(12,13)14/h1-2H3
InChIKey
BVTBRNKSLKEXBL-UHFFFAOYSA-N
Compound name
5-(1,1,2,2,3,3,3-heptafluoropropyl)-3-methoxy-1-methyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

281.03992 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.04720 151.8
[M+Na]+ 304.02914 163.1
[M-H]- 280.03264 143.8
[M+NH4]+ 299.07374 165.7
[M+K]+ 320.00308 160.5
[M+H-H2O]+ 264.03718 139.8
[M+HCOO]- 326.03812 161.6
[M+CH3COO]- 340.05377 198.5
[M+Na-2H]- 302.01459 155.7
[M]+ 281.03937 144.8
[M]- 281.04047 144.8
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

No patent data available for this compound.