CID 19763624

Schembl9597099

Structural Information

Molecular Formula
C13H13Cl2N3O2
SMILES
C1C(COC1(CN2C=NC=N2)C3=C(C=C(C=C3)Cl)Cl)O
InChI
InChI=1S/C13H13Cl2N3O2/c14-9-1-2-11(12(15)3-9)13(4-10(19)5-20-13)6-18-8-16-7-17-18/h1-3,7-8,10,19H,4-6H2
InChIKey
VXJHCKJZTTXGLD-UHFFFAOYSA-N
Compound name
5-(2,4-dichlorophenyl)-5-(1,2,4-triazol-1-ylmethyl)oxolan-3-ol
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

7
Patents

313.03848 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.04576 166.4
[M+Na]+ 336.02770 176.4
[M-H]- 312.03120 171.3
[M+NH4]+ 331.07230 181.5
[M+K]+ 352.00164 171.4
[M+H-H2O]+ 296.03574 157.9
[M+HCOO]- 358.03668 175.1
[M+CH3COO]- 372.05233 177.3
[M+Na-2H]- 334.01315 167.2
[M]+ 313.03793 168.6
[M]- 313.03903 168.6
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

patents stripe