CID 3040330

4-(2,3-dihydroxypropyl)-2-ethyl-2h-1,4-benzoxazin-3(4h)-one

Structural Information

Molecular Formula
C13H17NO4
SMILES
CCC1C(=O)N(C2=CC=CC=C2O1)CC(CO)O
InChI
InChI=1S/C13H17NO4/c1-2-11-13(17)14(7-9(16)8-15)10-5-3-4-6-12(10)18-11/h3-6,9,11,15-16H,2,7-8H2,1H3
InChIKey
YYTFPQUILILPMD-UHFFFAOYSA-N
Compound name
4-(2,3-dihydroxypropyl)-2-ethyl-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

251.11575 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.123026 156.3
[M+Na]+ 274.104968 163.2
[M-H]- 250.108474 157.2
[M+NH4]+ 269.149573 170.7
[M+K]+ 290.078908 161.1
[M+H-H2O]+ 234.113010 149.5
[M+HCOO]- 296.113951 171.3
[M+CH3COO]- 310.129601 191.2
[M+Na-2H]- 272.090416 160.3
[M]+ 251.11520142 156.7
[M]- 251.11629858 156.7
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

patents stripe