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]+ 298.007336 157.5
[M+Na]+ 319.989278 170.8
[M-H]- 295.992784 163.8
[M+NH4]+ 315.033883 178.6
[M+K]+ 335.963218 159.6
[M+H-H2O]+ 279.997320 157.4
[M+HCOO]- 341.998261 177.5
[M+CH3COO]- 356.013911 199.1
[M+Na-2H]- 317.974726 162.1
[M]+ 296.99951142 179.8
[M]- 297.00060858 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