CID 3009132

1-[[(2s,4s)-2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole

Structural Information

Molecular Formula
C13H14ClN3O2
SMILES
C[C@@]1(OC[C@@H](O1)CN2C=NC=N2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C13H14ClN3O2/c1-13(10-2-4-11(14)5-3-10)18-7-12(19-13)6-17-9-15-8-16-17/h2-5,8-9,12H,6-7H2,1H3/t12-,13-/m0/s1
InChIKey
JAEYATKZKIEXCI-STQMWFEESA-N
Compound name
1-[[(2S,4S)-2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.07745 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.08473 159.8
[M+Na]+ 302.06667 169.4
[M-H]- 278.07017 167.0
[M+NH4]+ 297.11127 175.0
[M+K]+ 318.04061 167.3
[M+H-H2O]+ 262.07471 151.2
[M+HCOO]- 324.07565 174.3
[M+CH3COO]- 338.09130 172.1
[M+Na-2H]- 300.05212 162.8
[M]+ 279.07690 163.1
[M]- 279.07800 163.1
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.