CID 356487

Nsc612425

Structural Information

Molecular Formula
C18H16BrNO5
SMILES
CN1C2=C(C=C(C=C2)Br)C(C1=O)C3=C4C(=CC(=C3OC)OC)OCO4
InChI
InChI=1S/C18H16BrNO5/c1-20-11-5-4-9(19)6-10(11)14(18(20)21)15-16(23-3)12(22-2)7-13-17(15)25-8-24-13/h4-7,14H,8H2,1-3H3
InChIKey
NPAZPZFMNALWKW-UHFFFAOYSA-N
Compound name
5-bromo-3-(5,6-dimethoxy-1,3-benzodioxol-4-yl)-1-methyl-3H-indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

405.02118 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.02846 189.3
[M+Na]+ 428.01040 202.8
[M-H]- 404.01390 201.3
[M+NH4]+ 423.05500 206.3
[M+K]+ 443.98434 194.7
[M+H-H2O]+ 388.01844 189.9
[M+HCOO]- 450.01938 205.9
[M+CH3COO]- 464.03503 203.1
[M+Na-2H]- 425.99585 190.6
[M]+ 405.02063 214.8
[M]- 405.02173 214.8
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

No patent data available for this compound.