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

1
Patents

251.11575 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 252.12303 156.3
[M+Na]+ 274.10497 163.2
[M-H]- 250.10847 157.2
[M+NH4]+ 269.14957 170.7
[M+K]+ 290.07891 161.1
[M+H-H2O]+ 234.11301 149.5
[M+HCOO]- 296.11395 171.3
[M+CH3COO]- 310.12960 191.2
[M+Na-2H]- 272.09042 160.3
[M]+ 251.11520 156.7
[M]- 251.11630 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