CID 4685930

3-(4-chloro-2,5-dimethoxyanilino)-1-(2-thienyl)-1-propanone

Structural Information

Molecular Formula
C15H16ClNO3S
SMILES
COC1=CC(=C(C=C1NCCC(=O)C2=CC=CS2)OC)Cl
InChI
InChI=1S/C15H16ClNO3S/c1-19-13-9-11(14(20-2)8-10(13)16)17-6-5-12(18)15-4-3-7-21-15/h3-4,7-9,17H,5-6H2,1-2H3
InChIKey
BFWINJRRTQLOKE-UHFFFAOYSA-N
Compound name
3-(4-chloro-2,5-dimethoxyanilino)-1-thiophen-2-ylpropan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

325.05396 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 326.06124 173.2
[M+Na]+ 348.04318 181.8
[M-H]- 324.04668 180.6
[M+NH4]+ 343.08778 190.6
[M+K]+ 364.01712 176.8
[M+H-H2O]+ 308.05122 167.1
[M+HCOO]- 370.05216 189.1
[M+CH3COO]- 384.06781 206.7
[M+Na-2H]- 346.02863 172.4
[M]+ 325.05341 181.2
[M]- 325.05451 181.2
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

No patent data available for this compound.