CID 3048948

3-(spiro(1,3-benzodioxole-2,1'-cyclohexan)-5-ylamino)-1(3h)-isobenzofuranone

Structural Information

Molecular Formula
C20H19NO4
SMILES
C1CC(CC2(C1)OC3=C(O2)C=C(C=C3)C4C5=CC=CC=C5C(=O)O4)N
InChI
InChI=1S/C20H19NO4/c21-13-4-3-9-20(11-13)24-16-8-7-12(10-17(16)25-20)18-14-5-1-2-6-15(14)19(22)23-18/h1-2,5-8,10,13,18H,3-4,9,11,21H2
InChIKey
MCDDDYAUFJFRJF-UHFFFAOYSA-N
Compound name
3-(3'-aminospiro[1,3-benzodioxole-2,1'-cyclohexane]-5-yl)-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.1314 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.138676 175.7
[M+Na]+ 360.120618 183.6
[M-H]- 336.124124 187.8
[M+NH4]+ 355.165223 192.4
[M+K]+ 376.094558 181.7
[M+H-H2O]+ 320.128660 169.9
[M+HCOO]- 382.129601 191.6
[M+CH3COO]- 396.145251 187.2
[M+Na-2H]- 358.106066 178.2
[M]+ 337.13085142 174.4
[M]- 337.13194858 174.4
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.