CID 15954298

107680-33-1

Structural Information

Molecular Formula
C13H17N3O2
SMILES
CC(C)(C(CN1C=NC=N1)(C2=CC=CC=C2)O)O
InChI
InChI=1S/C13H17N3O2/c1-12(2,17)13(18,8-16-10-14-9-15-16)11-6-4-3-5-7-11/h3-7,9-10,17-18H,8H2,1-2H3
InChIKey
LFBOIMWHYNZQRM-UHFFFAOYSA-N
Compound name
3-methyl-2-phenyl-1-(1,2,4-triazol-1-yl)butane-2,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

247.13208 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.13936 158.5
[M+Na]+ 270.12130 165.2
[M-H]- 246.12480 158.7
[M+NH4]+ 265.16590 171.8
[M+K]+ 286.09524 161.6
[M+H-H2O]+ 230.12934 150.5
[M+HCOO]- 292.13028 174.1
[M+CH3COO]- 306.14593 186.9
[M+Na-2H]- 268.10675 165.3
[M]+ 247.13153 157.6
[M]- 247.13263 157.6
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

No patent data available for this compound.