CID 11969522

89544-40-1

Structural Information

Molecular Formula
C13H13Cl2N3O
SMILES
C=CCC(CN1C=NC=N1)(C2=C(C=C(C=C2)Cl)Cl)O
InChI
InChI=1S/C13H13Cl2N3O/c1-2-5-13(19,7-18-9-16-8-17-18)11-4-3-10(14)6-12(11)15/h2-4,6,8-9,19H,1,5,7H2
InChIKey
LPNWYANEBGVEBX-UHFFFAOYSA-N
Compound name
2-(2,4-dichlorophenyl)-1-(1,2,4-triazol-1-yl)pent-4-en-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

297.04358 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.05086 166.4
[M+Na]+ 320.03280 176.2
[M-H]- 296.03630 167.2
[M+NH4]+ 315.07740 180.0
[M+K]+ 336.00674 168.9
[M+H-H2O]+ 280.04084 158.0
[M+HCOO]- 342.04178 174.9
[M+CH3COO]- 356.05743 196.5
[M+Na-2H]- 318.01825 169.5
[M]+ 297.04303 169.1
[M]- 297.04413 169.1
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

patents stripe