CID 3040331

Brn 1140114

Structural Information

Molecular Formula
C13H16BrNO4
SMILES
CCC1C(=O)N(C2=C(O1)C=CC(=C2)Br)CC(CO)O
InChI
InChI=1S/C13H16BrNO4/c1-2-11-13(18)15(6-9(17)7-16)10-5-8(14)3-4-12(10)19-11/h3-5,9,11,16-17H,2,6-7H2,1H3
InChIKey
FKJVSLUQHHEAOX-UHFFFAOYSA-N
Compound name
6-bromo-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

329.02628 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.03356 165.9
[M+Na]+ 352.01550 168.0
[M+NH4]+ 347.06010 168.7
[M+K]+ 367.98944 169.3
[M-H]- 328.01900 165.6
[M+Na-2H]- 350.00095 165.0
[M]+ 329.02573 164.7
[M]- 329.02683 164.7
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