CID 462423

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

Structural Information

Molecular Formula
C13H14ClN7O
SMILES
CC(C(CN1C=NC=N1)(C2=CC=C(C=C2)Cl)O)N3N=CN=N3
InChI
InChI=1S/C13H14ClN7O/c1-10(21-18-8-16-19-21)13(22,6-20-9-15-7-17-20)11-2-4-12(14)5-3-11/h2-5,7-10,22H,6H2,1H3
InChIKey
OEZIJLKVHOBISZ-UHFFFAOYSA-N
Compound name
2-(4-chlorophenyl)-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

319.09485 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.10213 169.3
[M+Na]+ 342.08407 178.9
[M-H]- 318.08757 169.9
[M+NH4]+ 337.12867 177.1
[M+K]+ 358.05801 173.3
[M+H-H2O]+ 302.09211 157.1
[M+HCOO]- 364.09305 179.7
[M+CH3COO]- 378.10870 178.4
[M+Na-2H]- 340.06952 173.0
[M]+ 319.09430 172.1
[M]- 319.09540 172.1
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.