CID 7020660

2-(4-bromobutoxy)-1h-isoindole-1,3(2h)-dione

Structural Information

Molecular Formula
C12H12BrNO3
SMILES
C1=CC=C2C(=C1)C(=O)N(C2=O)OCCCCBr
InChI
InChI=1S/C12H12BrNO3/c13-7-3-4-8-17-14-11(15)9-5-1-2-6-10(9)12(14)16/h1-2,5-6H,3-4,7-8H2
InChIKey
HNQARTGCJCNOSX-UHFFFAOYSA-N
Compound name
2-(4-bromobutoxy)isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

297.00006 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.00734 158.0
[M+Na]+ 319.98928 170.5
[M-H]- 295.99278 164.0
[M+NH4]+ 315.03388 178.9
[M+K]+ 335.96322 159.3
[M+H-H2O]+ 279.99732 157.7
[M+HCOO]- 341.99826 178.1
[M+CH3COO]- 356.01391 198.0
[M+Na-2H]- 317.97473 163.2
[M]+ 296.99951 180.0
[M]- 297.00061 180.0
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