CID 4687738

882748-32-5

Structural Information

Molecular Formula
C16H14ClNO3
SMILES
C1OC2=C(O1)C=C(C=C2)C(=O)CCNC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H14ClNO3/c17-12-2-4-13(5-3-12)18-8-7-14(19)11-1-6-15-16(9-11)21-10-20-15/h1-6,9,18H,7-8,10H2
InChIKey
VXDBVHFFFMAVFC-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-yl)-3-(4-chloroanilino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.06622 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 304.07350 167.5
[M+Na]+ 326.05544 181.4
[M+NH4]+ 321.10004 176.1
[M+K]+ 342.02938 175.8
[M-H]- 302.05894 174.6
[M+Na-2H]- 324.04089 173.7
[M]+ 303.06567 171.8
[M]- 303.06677 171.8
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.