CID 3048950

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

Structural Information

Molecular Formula
C20H21NO4
SMILES
CCCCC1(OC2=C(O1)C=C(C=C2)NC3C4=CC=CC=C4C(=O)O3)C
InChI
InChI=1S/C20H21NO4/c1-3-4-11-20(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
QCRPINVELPCAIU-UHFFFAOYSA-N
Compound name
3-[(2-butyl-2-methyl-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]+ 340.15434 178.8
[M+Na]+ 362.13628 187.6
[M-H]- 338.13978 189.6
[M+NH4]+ 357.18088 195.9
[M+K]+ 378.11022 186.2
[M+H-H2O]+ 322.14432 173.6
[M+HCOO]- 384.14526 198.4
[M+CH3COO]- 398.16091 191.1
[M+Na-2H]- 360.12173 183.1
[M]+ 339.14651 184.4
[M]- 339.14761 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.