CID 54592438

2-chloro-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethan-1-one

Structural Information

Molecular Formula
C14H18ClNO3
SMILES
COC1=C(C=C(C=C1)C2CCCN2C(=O)CCl)OC
InChI
InChI=1S/C14H18ClNO3/c1-18-12-6-5-10(8-13(12)19-2)11-4-3-7-16(11)14(17)9-15/h5-6,8,11H,3-4,7,9H2,1-2H3
InChIKey
SBCVXVOZSHFRJE-UHFFFAOYSA-N
Compound name
2-chloro-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.09753 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.10481 163.8
[M+Na]+ 306.08675 171.7
[M-H]- 282.09025 169.0
[M+NH4]+ 301.13135 181.2
[M+K]+ 322.06069 168.0
[M+H-H2O]+ 266.09479 156.9
[M+HCOO]- 328.09573 180.0
[M+CH3COO]- 342.11138 197.8
[M+Na-2H]- 304.07220 163.6
[M]+ 283.09698 167.4
[M]- 283.09808 167.4
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.