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]+ 338.13868 175.7
[M+Na]+ 360.12062 183.6
[M-H]- 336.12412 187.8
[M+NH4]+ 355.16522 192.4
[M+K]+ 376.09456 181.7
[M+H-H2O]+ 320.12866 169.9
[M+HCOO]- 382.12960 191.6
[M+CH3COO]- 396.14525 187.2
[M+Na-2H]- 358.10607 178.2
[M]+ 337.13085 174.4
[M]- 337.13195 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.