CID 485881

Chembl4878125

Structural Information

Molecular Formula
C18H18N2O3
SMILES
C1=CC=C(C=C1)CC2=NC3=CC=CC=C3N(C2=O)CC(CO)O
InChI
InChI=1S/C18H18N2O3/c21-12-14(22)11-20-17-9-5-4-8-15(17)19-16(18(20)23)10-13-6-2-1-3-7-13/h1-9,14,21-22H,10-12H2
InChIKey
WITFRPULGWVHJC-UHFFFAOYSA-N
Compound name
3-benzyl-1-(2,3-dihydroxypropyl)quinoxalin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

310.13174 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.139016 172.4
[M+Na]+ 333.120958 180.1
[M-H]- 309.124464 174.7
[M+NH4]+ 328.165563 183.8
[M+K]+ 349.094898 174.2
[M+H-H2O]+ 293.129000 163.0
[M+HCOO]- 355.129941 189.1
[M+CH3COO]- 369.145591 202.1
[M+Na-2H]- 331.106406 177.4
[M]+ 310.13119142 172.9
[M]- 310.13228858 172.9
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.