CID 4086161

477328-94-2

Structural Information

Molecular Formula
C17H16ClNO4
SMILES
COC1=C(C=C(C=C1)Cl)NCCC(=O)C2=CC3=C(C=C2)OCO3
InChI
InChI=1S/C17H16ClNO4/c1-21-15-5-3-12(18)9-13(15)19-7-6-14(20)11-2-4-16-17(8-11)23-10-22-16/h2-5,8-9,19H,6-7,10H2,1H3
InChIKey
OYAOYDLCLYLNGM-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-3-(5-chloro-2-methoxyanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

333.07678 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 334.084056 176.9
[M+Na]+ 356.065998 185.0
[M-H]- 332.069504 185.8
[M+NH4]+ 351.110603 191.3
[M+K]+ 372.039938 182.5
[M+H-H2O]+ 316.074040 170.3
[M+HCOO]- 378.074981 193.8
[M+CH3COO]- 392.090631 209.6
[M+Na-2H]- 354.051446 180.8
[M]+ 333.07623142 183.5
[M]- 333.07732858 183.5
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.