CID 47002905

5-bromo-1-(3-methoxypropyl)-2,3-dihydro-1h-indole-2,3-dione

Structural Information

Molecular Formula
C12H12BrNO3
SMILES
COCCCN1C2=C(C=C(C=C2)Br)C(=O)C1=O
InChI
InChI=1S/C12H12BrNO3/c1-17-6-2-5-14-10-4-3-8(13)7-9(10)11(15)12(14)16/h3-4,7H,2,5-6H2,1H3
InChIKey
KDGLHUWDDSPVCS-UHFFFAOYSA-N
Compound name
5-bromo-1-(3-methoxypropyl)indole-2,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

297.00006 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.00734 157.5
[M+Na]+ 319.98928 170.8
[M-H]- 295.99278 163.8
[M+NH4]+ 315.03388 178.6
[M+K]+ 335.96322 159.6
[M+H-H2O]+ 279.99732 157.4
[M+HCOO]- 341.99826 177.5
[M+CH3COO]- 356.01391 199.1
[M+Na-2H]- 317.97473 162.1
[M]+ 296.99951 179.8
[M]- 297.00061 179.8
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