CID 3048952

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

Structural Information

Molecular Formula
C17H15NO4
SMILES
CC1(OC2=C(O1)C=C(C=C2)NC3C4=CC=CC=C4C(=O)O3)C
InChI
InChI=1S/C17H15NO4/c1-17(2)21-13-8-7-10(9-14(13)22-17)18-15-11-5-3-4-6-12(11)16(19)20-15/h3-9,15,18H,1-2H3
InChIKey
JEMXCMLOVMXHTE-UHFFFAOYSA-N
Compound name
3-[(2,2-dimethyl-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

297.1001 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.10738 164.6
[M+Na]+ 320.08932 174.8
[M-H]- 296.09282 176.1
[M+NH4]+ 315.13392 183.5
[M+K]+ 336.06326 174.1
[M+H-H2O]+ 280.09736 160.0
[M+HCOO]- 342.09830 185.3
[M+CH3COO]- 356.11395 178.3
[M+Na-2H]- 318.07477 170.6
[M]+ 297.09955 169.4
[M]- 297.10065 169.4
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.