CID 3009130

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

Structural Information

Molecular Formula
C13H15N3O2
SMILES
C[C@@]1(OC[C@@H](O1)CN2C=NC=N2)C3=CC=CC=C3
InChI
InChI=1S/C13H15N3O2/c1-13(11-5-3-2-4-6-11)17-8-12(18-13)7-16-10-14-9-15-16/h2-6,9-10,12H,7-8H2,1H3/t12-,13-/m0/s1
InChIKey
SOCOMHCIXYDFEF-STQMWFEESA-N
Compound name
1-[[(2S,4S)-2-methyl-2-phenyl-1,3-dioxolan-4-yl]methyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.11642 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.123696 151.6
[M+Na]+ 268.105638 159.8
[M-H]- 244.109144 158.9
[M+NH4]+ 263.150243 167.2
[M+K]+ 284.079578 159.4
[M+H-H2O]+ 228.113680 143.0
[M+HCOO]- 290.114621 171.1
[M+CH3COO]- 304.130271 164.2
[M+Na-2H]- 266.091086 156.1
[M]+ 245.11587142 152.8
[M]- 245.11696858 152.8
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.