CID 3048947

3-((2,2-diethyl-1,3-benzodioxol-5-yl)amino)-1(3h)-isobenzofuranone

Structural Information

Molecular Formula
C19H19NO4
SMILES
CCC1(OC2=C(O1)C=C(C=C2)NC3C4=CC=CC=C4C(=O)O3)CC
InChI
InChI=1S/C19H19NO4/c1-3-19(4-2)23-15-10-9-12(11-16(15)24-19)20-17-13-7-5-6-8-14(13)18(21)22-17/h5-11,17,20H,3-4H2,1-2H3
InChIKey
VKYDLUBRBZOHLV-UHFFFAOYSA-N
Compound name
3-[(2,2-diethyl-1,3-benzodioxol-5-yl)amino]-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

325.1314 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.13868 173.6
[M+Na]+ 348.12062 186.1
[M+NH4]+ 343.16522 183.2
[M+K]+ 364.09456 181.8
[M-H]- 324.12412 181.7
[M+Na-2H]- 346.10607 178.0
[M]+ 325.13085 177.9
[M]- 325.13195 177.9
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.