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 167.0
[M+Na]+ 352.01550 177.0
[M-H]- 328.01900 170.5
[M+NH4]+ 347.06010 182.1
[M+K]+ 367.98944 166.4
[M+H-H2O]+ 312.02354 166.0
[M+HCOO]- 374.02448 179.6
[M+CH3COO]- 388.04013 201.6
[M+Na-2H]- 350.00095 171.0
[M]+ 329.02573 186.1
[M]- 329.02683 186.1
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