CID 11521577

4-bromoisatoic anhydride

Structural Information

Molecular Formula
C8H4BrNO3
SMILES
C1=CC2=C(C=C1Br)NC(=O)OC2=O
InChI
InChI=1S/C8H4BrNO3/c9-4-1-2-5-6(3-4)10-8(12)13-7(5)11/h1-3H,(H,10,12)
InChIKey
PDGHWWQDMPEMKS-UHFFFAOYSA-N
Compound name
7-bromo-1H-3,1-benzoxazine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

224
Patents

240.93745 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.94473 135.7
[M+Na]+ 263.92667 150.3
[M-H]- 239.93017 142.0
[M+NH4]+ 258.97127 155.2
[M+K]+ 279.90061 139.9
[M+H-H2O]+ 223.93471 135.9
[M+HCOO]- 285.93565 155.4
[M+CH3COO]- 299.95130 184.4
[M+Na-2H]- 261.91212 146.7
[M]+ 240.93690 156.0
[M]- 240.93800 156.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe