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 174.1
[M+Na]+ 348.12062 183.3
[M-H]- 324.12412 185.1
[M+NH4]+ 343.16522 191.8
[M+K]+ 364.09456 182.2
[M+H-H2O]+ 308.12866 169.1
[M+HCOO]- 370.12960 194.0
[M+CH3COO]- 384.14525 186.9
[M+Na-2H]- 346.10607 179.0
[M]+ 325.13085 179.4
[M]- 325.13195 179.4
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.