CID 840417

299964-12-8

Structural Information

Molecular Formula
C12H10BrNO4
SMILES
C1=CC2=C(C=C1Br)C(=O)N(C2=O)CCCC(=O)O
InChI
InChI=1S/C12H10BrNO4/c13-7-3-4-8-9(6-7)12(18)14(11(8)17)5-1-2-10(15)16/h3-4,6H,1-2,5H2,(H,15,16)
InChIKey
DKBPTWZPXAQOKG-UHFFFAOYSA-N
Compound name
4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

310.9793 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.98658 159.5
[M+Na]+ 333.96852 172.0
[M-H]- 309.97202 164.5
[M+NH4]+ 329.01312 179.0
[M+K]+ 349.94246 160.4
[M+H-H2O]+ 293.97656 159.5
[M+HCOO]- 355.97750 177.4
[M+CH3COO]- 369.99315 198.9
[M+Na-2H]- 331.95397 162.6
[M]+ 310.97875 180.1
[M]- 310.97985 180.1
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.