CID 64112

Diproqualone

Structural Information

Molecular Formula
C12H14N2O3
SMILES
CC1=NC2=CC=CC=C2C(=O)N1CC(CO)O
InChI
InChI=1S/C12H14N2O3/c1-8-13-11-5-3-2-4-10(11)12(17)14(8)6-9(16)7-15/h2-5,9,15-16H,6-7H2,1H3
InChIKey
NTGLQWGMESPVBV-UHFFFAOYSA-N
Compound name
3-(2,3-dihydroxypropyl)-2-methylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

479
Patents

234.10045 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.107726 151.0
[M+Na]+ 257.089668 160.3
[M-H]- 233.093174 150.7
[M+NH4]+ 252.134273 166.3
[M+K]+ 273.063608 156.3
[M+H-H2O]+ 217.097710 143.8
[M+HCOO]- 279.098651 168.6
[M+CH3COO]- 293.114301 188.0
[M+Na-2H]- 255.075116 156.7
[M]+ 234.09990142 152.3
[M]- 234.10099858 152.3
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

patents stripe