CID 3769593

2-(4-bromophenyl)-2-oxoethyl 4-{4-nitro-1,3-dioxo-1,3-dihydro-2h-isoindol-2-yl}benzoate

Structural Information

Molecular Formula
C23H13BrN2O7
SMILES
C1=CC2=C(C(=C1)[N+](=O)[O-])C(=O)N(C2=O)C3=CC=C(C=C3)C(=O)OCC(=O)C4=CC=C(C=C4)Br
InChI
InChI=1S/C23H13BrN2O7/c24-15-8-4-13(5-9-15)19(27)12-33-23(30)14-6-10-16(11-7-14)25-21(28)17-2-1-3-18(26(31)32)20(17)22(25)29/h1-11H,12H2
InChIKey
IFOMVLIPQOOPMH-UHFFFAOYSA-N
Compound name
[2-(4-bromophenyl)-2-oxoethyl] 4-(4-nitro-1,3-dioxoisoindol-2-yl)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

507.9906 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 508.99788 210.1
[M+Na]+ 530.97982 217.7
[M-H]- 506.98332 221.8
[M+NH4]+ 526.02442 219.9
[M+K]+ 546.95376 203.5
[M+H-H2O]+ 490.98786 210.6
[M+HCOO]- 552.98880 227.7
[M+CH3COO]- 567.00445 229.2
[M+Na-2H]- 528.96527 211.9
[M]+ 507.99005 230.2
[M]- 507.99115 230.2
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

No patent data available for this compound.