CID 103650

3-amino-1-(1,3-benzodioxol-5-yl)-1,4,5,6,7,7a-hexahydro-2h-indol-2-one

Structural Information

Molecular Formula
C15H16N2O3
SMILES
C1CCC2=C(C(=O)N(C2C1)C3=CC4=C(C=C3)OCO4)N
InChI
InChI=1S/C15H16N2O3/c16-14-10-3-1-2-4-11(10)17(15(14)18)9-5-6-12-13(7-9)20-8-19-12/h5-7,11H,1-4,8,16H2
InChIKey
DFSVLWDYYFZROH-UHFFFAOYSA-N
Compound name
3-amino-1-(1,3-benzodioxol-5-yl)-5,6,7,7a-tetrahydro-4H-indol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.1161 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.123376 159.5
[M+Na]+ 295.105318 167.3
[M-H]- 271.108824 167.6
[M+NH4]+ 290.149923 176.9
[M+K]+ 311.079258 165.2
[M+H-H2O]+ 255.113360 153.4
[M+HCOO]- 317.114301 176.8
[M+CH3COO]- 331.129951 171.5
[M+Na-2H]- 293.090766 161.4
[M]+ 272.11555142 157.8
[M]- 272.11664858 157.8
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.