CID 3048964

3-((7,8-dimethyl-4h-1,3-benzodioxin-6-yl)amino)-1(3h)-isobenzofuranone

Structural Information

Molecular Formula
C18H17NO4
SMILES
CC1=C(C=C2COCOC2=C1C)NC3C4=CC=CC=C4C(=O)O3
InChI
InChI=1S/C18H17NO4/c1-10-11(2)16-12(8-21-9-22-16)7-15(10)19-17-13-5-3-4-6-14(13)18(20)23-17/h3-7,17,19H,8-9H2,1-2H3
InChIKey
MAMLRGWBIJSHES-UHFFFAOYSA-N
Compound name
3-[(7,8-dimethyl-4H-1,3-benzodioxin-6-yl)amino]-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

311.11575 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.12303 171.3
[M+Na]+ 334.10497 180.0
[M-H]- 310.10847 182.1
[M+NH4]+ 329.14957 185.8
[M+K]+ 350.07891 179.1
[M+H-H2O]+ 294.11301 164.6
[M+HCOO]- 356.11395 189.3
[M+CH3COO]- 370.12960 183.5
[M+Na-2H]- 332.09042 176.4
[M]+ 311.11520 174.0
[M]- 311.11630 174.0
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.