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 169.3
[M+Na]+ 326.05544 177.2
[M-H]- 302.05894 178.0
[M+NH4]+ 321.10004 184.8
[M+K]+ 342.02938 174.1
[M+H-H2O]+ 286.06348 162.9
[M+HCOO]- 348.06442 186.4
[M+CH3COO]- 362.08007 181.4
[M+Na-2H]- 324.04089 174.3
[M]+ 303.06567 173.8
[M]- 303.06677 173.8
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.