CID 1040700

Brn 4762162

Structural Information

Molecular Formula
C17H9BrN2O4
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CC3=NC4=C(C=C(C=C4)Br)C(=O)O3
InChI
InChI=1S/C17H9BrN2O4/c18-9-5-6-13-12(7-9)17(23)24-14(19-13)8-20-15(21)10-3-1-2-4-11(10)16(20)22/h1-7H,8H2
InChIKey
UMFSKWFWODNSME-UHFFFAOYSA-N
Compound name
2-[(6-bromo-4-oxo-3,1-benzoxazin-2-yl)methyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

383.97458 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.98186 178.5
[M+Na]+ 406.96380 193.1
[M-H]- 382.96730 188.6
[M+NH4]+ 402.00840 194.1
[M+K]+ 422.93774 182.1
[M+H-H2O]+ 366.97184 176.8
[M+HCOO]- 428.97278 195.8
[M+CH3COO]- 442.98843 192.2
[M+Na-2H]- 404.94925 183.8
[M]+ 383.97403 201.1
[M]- 383.97513 201.1
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

No patent data available for this compound.