CID 319194

95196-95-5

Structural Information

Molecular Formula
C12H10BrNO4
SMILES
COC(=O)C(CN1C(=O)C2=CC=CC=C2C1=O)Br
InChI
InChI=1S/C12H10BrNO4/c1-18-12(17)9(13)6-14-10(15)7-4-2-3-5-8(7)11(14)16/h2-5,9H,6H2,1H3
InChIKey
SRIHQCPYXNQAMD-UHFFFAOYSA-N
Compound name
methyl 2-bromo-3-(1,3-dioxoisoindol-2-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.9793 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.986576 159.7
[M+Na]+ 333.968518 171.6
[M-H]- 309.972024 165.8
[M+NH4]+ 329.013123 179.7
[M+K]+ 349.942458 161.4
[M+H-H2O]+ 293.976560 159.5
[M+HCOO]- 355.977501 178.1
[M+CH3COO]- 369.993151 200.2
[M+Na-2H]- 331.953966 162.8
[M]+ 310.97875142 181.0
[M]- 310.97984858 181.0
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.