CID 3007673

107679-89-0

Structural Information

Molecular Formula
C15H18ClN3O2
SMILES
CC(C)[C@@H]1[C@@](OCO1)(CN2C=NC=N2)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H18ClN3O2/c1-11(2)14-15(21-10-20-14,7-19-9-17-8-18-19)12-3-5-13(16)6-4-12/h3-6,8-9,11,14H,7,10H2,1-2H3/t14-,15-/m1/s1
InChIKey
NNKPYLLWOOXAAS-HUUCEWRRSA-N
Compound name
1-[[(4S,5R)-4-(4-chlorophenyl)-5-propan-2-yl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

307.10876 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 308.11604 169.1
[M+Na]+ 330.09798 177.4
[M-H]- 306.10148 176.1
[M+NH4]+ 325.14258 183.0
[M+K]+ 346.07192 175.3
[M+H-H2O]+ 290.10602 160.3
[M+HCOO]- 352.10696 181.9
[M+CH3COO]- 366.12261 180.3
[M+Na-2H]- 328.08343 170.0
[M]+ 307.10821 172.4
[M]- 307.10931 172.4
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.