CID 3074731

1-propanone, 1-(2-chloro-4,5-dimethoxyphenyl)-3-(dimethylamino)-, hydrochloride

Structural Information

Molecular Formula
C13H18ClNO3
SMILES
CN(C)CCC(=O)C1=CC(=C(C=C1Cl)OC)OC
InChI
InChI=1S/C13H18ClNO3/c1-15(2)6-5-11(16)9-7-12(17-3)13(18-4)8-10(9)14/h7-8H,5-6H2,1-4H3
InChIKey
YNLBWTXXOZNOJX-UHFFFAOYSA-N
Compound name
1-(2-chloro-4,5-dimethoxyphenyl)-3-(dimethylamino)propan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.09753 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.10481 159.0
[M+Na]+ 294.08675 167.5
[M-H]- 270.09025 164.3
[M+NH4]+ 289.13135 177.2
[M+K]+ 310.06069 165.5
[M+H-H2O]+ 254.09479 153.3
[M+HCOO]- 316.09573 179.1
[M+CH3COO]- 330.11138 205.0
[M+Na-2H]- 292.07220 161.0
[M]+ 271.09698 167.2
[M]- 271.09808 167.2
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.