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]+ 298.107376 164.6
[M+Na]+ 320.089318 174.8
[M-H]- 296.092824 176.1
[M+NH4]+ 315.133923 183.5
[M+K]+ 336.063258 174.1
[M+H-H2O]+ 280.097360 160.0
[M+HCOO]- 342.098301 185.3
[M+CH3COO]- 356.113951 178.3
[M+Na-2H]- 318.074766 170.6
[M]+ 297.09955142 169.4
[M]- 297.10064858 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.