CID 4548516

130400-64-5

Structural Information

Molecular Formula
C12H12BrNO2
SMILES
CC(CCN1C(=O)C2=CC=CC=C2C1=O)Br
InChI
InChI=1S/C12H12BrNO2/c1-8(13)6-7-14-11(15)9-4-2-3-5-10(9)12(14)16/h2-5,8H,6-7H2,1H3
InChIKey
UAGMPSBTOFTTGY-UHFFFAOYSA-N
Compound name
2-(3-bromobutyl)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

16
Patents

281.00513 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.01241 156.2
[M+Na]+ 303.99435 168.6
[M-H]- 279.99785 162.3
[M+NH4]+ 299.03895 177.7
[M+K]+ 319.96829 157.3
[M+H-H2O]+ 264.00239 156.2
[M+HCOO]- 326.00333 175.1
[M+CH3COO]- 340.01898 196.9
[M+Na-2H]- 301.97980 160.1
[M]+ 281.00458 176.2
[M]- 281.00568 176.2
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

patents stripe