CID 209184

Brn 1174087

Structural Information

Molecular Formula
C18H12BrClN2O4
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)CCCN3C4=CC(=C(C=C4OC3=O)Br)Cl
InChI
InChI=1S/C18H12BrClN2O4/c19-12-8-15-14(9-13(12)20)21(18(25)26-15)6-3-7-22-16(23)10-4-1-2-5-11(10)17(22)24/h1-2,4-5,8-9H,3,6-7H2
InChIKey
JJDFRWUDJCZOMW-UHFFFAOYSA-N
Compound name
2-[3-(6-bromo-5-chloro-2-oxo-1,3-benzoxazol-3-yl)propyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

433.9669 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 434.97418 191.5
[M+Na]+ 456.95612 208.4
[M-H]- 432.95962 202.3
[M+NH4]+ 452.00072 208.4
[M+K]+ 472.93006 196.0
[M+H-H2O]+ 416.96416 191.4
[M+HCOO]- 478.96510 206.3
[M+CH3COO]- 492.98075 205.5
[M+Na-2H]- 454.94157 193.4
[M]+ 433.96635 218.9
[M]- 433.96745 218.9
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.