CID 101043691

1648864-54-3

Structural Information

Molecular Formula
C13H12BrNO4
SMILES
C1C(COC(O1)CBr)N2C(=O)C3=CC=CC=C3C2=O
InChI
InChI=1S/C13H12BrNO4/c14-5-11-18-6-8(7-19-11)15-12(16)9-3-1-2-4-10(9)13(15)17/h1-4,8,11H,5-7H2
InChIKey
URXDVHYKVNQHAH-UHFFFAOYSA-N
Compound name
2-[2-(bromomethyl)-1,3-dioxan-5-yl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

324.99496 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.00224 166.2
[M+Na]+ 347.98418 177.2
[M-H]- 323.98768 175.9
[M+NH4]+ 343.02878 183.0
[M+K]+ 363.95812 168.7
[M+H-H2O]+ 307.99222 165.9
[M+HCOO]- 369.99316 181.5
[M+CH3COO]- 384.00881 179.8
[M+Na-2H]- 345.96963 170.5
[M]+ 324.99441 185.0
[M]- 324.99551 185.0
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

patents stripe