CID 462420

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

Structural Information

Molecular Formula
C13H14FN7O
SMILES
CC(C(CN1C=NC=N1)(C2=CC=C(C=C2)F)O)N3C=NN=N3
InChI
InChI=1S/C13H14FN7O/c1-10(21-9-16-18-19-21)13(22,6-20-8-15-7-17-20)11-2-4-12(14)5-3-11/h2-5,7-10,22H,6H2,1H3
InChIKey
TZDVVLNOTLSDHH-UHFFFAOYSA-N
Compound name
2-(4-fluorophenyl)-3-(tetrazol-1-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

303.1244 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.13168 165.9
[M+Na]+ 326.11362 175.3
[M-H]- 302.11712 165.7
[M+NH4]+ 321.15822 173.7
[M+K]+ 342.08756 170.3
[M+H-H2O]+ 286.12166 153.6
[M+HCOO]- 348.12260 180.3
[M+CH3COO]- 362.13825 175.2
[M+Na-2H]- 324.09907 169.8
[M]+ 303.12385 166.3
[M]- 303.12495 166.3
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.