CID 2449454

851452-58-9

Structural Information

Molecular Formula
C19H18ClNO4
SMILES
C=CCOC1=CC=CC=C1CN(C2=CC3=C(C=C2)OCO3)C(=O)CCl
InChI
InChI=1S/C19H18ClNO4/c1-2-9-23-16-6-4-3-5-14(16)12-21(19(22)11-20)15-7-8-17-18(10-15)25-13-24-17/h2-8,10H,1,9,11-13H2
InChIKey
QQPZDSQLEDTJRI-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-yl)-2-chloro-N-[(2-prop-2-enoxyphenyl)methyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

29
Patents

359.09244 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.09972 186.1
[M+Na]+ 382.08166 192.9
[M-H]- 358.08516 195.7
[M+NH4]+ 377.12626 199.7
[M+K]+ 398.05560 190.6
[M+H-H2O]+ 342.08970 178.8
[M+HCOO]- 404.09064 203.0
[M+CH3COO]- 418.10629 216.2
[M+Na-2H]- 380.06711 188.7
[M]+ 359.09189 193.4
[M]- 359.09299 193.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe