CID 3048951

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

Structural Information

Molecular Formula
C20H21NO4
SMILES
CCCC1(OC2=C(O1)C=C(C=C2)NC3C4=CC=CC=C4C(=O)O3)CC
InChI
InChI=1S/C20H21NO4/c1-3-11-20(4-2)24-16-10-9-13(12-17(16)25-20)21-18-14-7-5-6-8-15(14)19(22)23-18/h5-10,12,18,21H,3-4,11H2,1-2H3
InChIKey
AZXMSURKHIFPKI-UHFFFAOYSA-N
Compound name
3-[(2-ethyl-2-propyl-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

339.14706 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.154336 178.8
[M+Na]+ 362.136278 187.6
[M-H]- 338.139784 189.6
[M+NH4]+ 357.180883 195.9
[M+K]+ 378.110218 186.2
[M+H-H2O]+ 322.144320 173.6
[M+HCOO]- 384.145261 198.4
[M+CH3COO]- 398.160911 191.1
[M+Na-2H]- 360.121726 183.1
[M]+ 339.14651142 184.4
[M]- 339.14760858 184.4
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.