CID 4087225

3-(5-chloro-2-methoxyanilino)-1-(4-methoxyphenyl)-1-propanone

Structural Information

Molecular Formula
C17H18ClNO3
SMILES
COC1=CC=C(C=C1)C(=O)CCNC2=C(C=CC(=C2)Cl)OC
InChI
InChI=1S/C17H18ClNO3/c1-21-14-6-3-12(4-7-14)16(20)9-10-19-15-11-13(18)5-8-17(15)22-2/h3-8,11,19H,9-10H2,1-2H3
InChIKey
FTRGLRFWRQYUBT-UHFFFAOYSA-N
Compound name
3-(5-chloro-2-methoxyanilino)-1-(4-methoxyphenyl)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.09753 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.10481 172.4
[M+Na]+ 342.08675 180.1
[M-H]- 318.09025 179.1
[M+NH4]+ 337.13135 187.4
[M+K]+ 358.06069 175.4
[M+H-H2O]+ 302.09479 165.0
[M+HCOO]- 364.09573 192.0
[M+CH3COO]- 378.11138 209.2
[M+Na-2H]- 340.07220 175.4
[M]+ 319.09698 178.2
[M]- 319.09808 178.2
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.