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]+ 311.13902 172.4
[M+Na]+ 333.12096 180.1
[M-H]- 309.12446 174.7
[M+NH4]+ 328.16556 183.8
[M+K]+ 349.09490 174.2
[M+H-H2O]+ 293.12900 163.0
[M+HCOO]- 355.12994 189.1
[M+CH3COO]- 369.14559 202.1
[M+Na-2H]- 331.10641 177.4
[M]+ 310.13119 172.9
[M]- 310.13229 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.