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]+ 334.08406 176.9
[M+Na]+ 356.06600 185.0
[M-H]- 332.06950 185.8
[M+NH4]+ 351.11060 191.3
[M+K]+ 372.03994 182.5
[M+H-H2O]+ 316.07404 170.3
[M+HCOO]- 378.07498 193.8
[M+CH3COO]- 392.09063 209.6
[M+Na-2H]- 354.05145 180.8
[M]+ 333.07623 183.5
[M]- 333.07733 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.