CID 59185827

1021859-84-6

Structural Information

Molecular Formula
C11H12BrNO3
SMILES
CCOC(=O)C1CNC2=C(O1)C(=CC=C2)Br
InChI
InChI=1S/C11H12BrNO3/c1-2-15-11(14)9-6-13-8-5-3-4-7(12)10(8)16-9/h3-5,9,13H,2,6H2,1H3
InChIKey
HVLQSHBSZNHJCZ-UHFFFAOYSA-N
Compound name
ethyl 8-bromo-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

285.00006 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.00734 155.1
[M+Na]+ 307.98928 165.1
[M-H]- 283.99278 159.8
[M+NH4]+ 303.03388 172.4
[M+K]+ 323.96322 155.3
[M+H-H2O]+ 267.99732 154.5
[M+HCOO]- 329.99826 169.8
[M+CH3COO]- 344.01391 193.2
[M+Na-2H]- 305.97473 161.9
[M]+ 284.99951 173.2
[M]- 285.00061 173.2
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