CID 4383419

892155-51-0

Structural Information

Molecular Formula
C16H13Cl2NO3
SMILES
C1OC2=C(O1)C=C(C=C2)C(=O)CCNC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C16H13Cl2NO3/c17-12-3-2-11(8-13(12)18)19-6-5-14(20)10-1-4-15-16(7-10)22-9-21-15/h1-4,7-8,19H,5-6,9H2
InChIKey
KPXHWSGKQQHTKB-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-3-(3,4-dichloroanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

337.02725 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 338.034526 177.3
[M+Na]+ 360.016468 186.3
[M-H]- 336.019974 185.4
[M+NH4]+ 355.061073 192.1
[M+K]+ 375.990408 182.1
[M+H-H2O]+ 320.024510 171.5
[M+HCOO]- 382.025451 189.1
[M+CH3COO]- 396.041101 188.7
[M+Na-2H]- 358.001916 180.6
[M]+ 337.02670142 183.4
[M]- 337.02779858 183.4
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.