CID 71671605

198063-87-5

Structural Information

Molecular Formula
C14H14ClNO3
SMILES
COC(=O)CCC1=C(NC(=O)C1)C2=CC=C(C=C2)Cl
InChI
InChI=1S/C14H14ClNO3/c1-19-13(18)7-4-10-8-12(17)16-14(10)9-2-5-11(15)6-3-9/h2-3,5-6H,4,7-8H2,1H3,(H,16,17)
InChIKey
OQYGGZVKIMTUNR-UHFFFAOYSA-N
Compound name
methyl 3-[5-(4-chlorophenyl)-2-oxo-1,3-dihydropyrrol-4-yl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

279.06622 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.07350 161.6
[M+Na]+ 302.05544 170.3
[M-H]- 278.05894 165.9
[M+NH4]+ 297.10004 178.4
[M+K]+ 318.02938 165.0
[M+H-H2O]+ 262.06348 155.1
[M+HCOO]- 324.06442 177.9
[M+CH3COO]- 338.08007 194.2
[M+Na-2H]- 300.04089 161.9
[M]+ 279.06567 164.1
[M]- 279.06677 164.1
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.