CID 462422

2-(2,4-difluorophenyl)-3-(tetrazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol

Structural Information

Molecular Formula
C13H13F2N7O
SMILES
CC(C(CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3N=CN=N3
InChI
InChI=1S/C13H13F2N7O/c1-9(22-19-7-17-20-22)13(23,5-21-8-16-6-18-21)11-3-2-10(14)4-12(11)15/h2-4,6-9,23H,5H2,1H3
InChIKey
PUVPKKMSEHYRJA-UHFFFAOYSA-N
Compound name
2-(2,4-difluorophenyl)-3-(tetrazol-2-yl)-1-(1,2,4-triazol-1-yl)butan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

321.11496 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.12224 168.6
[M+Na]+ 344.10418 178.9
[M-H]- 320.10768 167.6
[M+NH4]+ 339.14878 175.9
[M+K]+ 360.07812 173.4
[M+H-H2O]+ 304.11222 155.8
[M+HCOO]- 366.11316 182.0
[M+CH3COO]- 380.12881 177.7
[M+Na-2H]- 342.08963 171.2
[M]+ 321.11441 168.5
[M]- 321.11551 168.5
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.