CID 20118697

1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C13H14ClNO4
SMILES
COC1=C(C=C(C=C1)Cl)C(=O)N2CCCC2C(=O)O
InChI
InChI=1S/C13H14ClNO4/c1-19-11-5-4-8(14)7-9(11)12(16)15-6-2-3-10(15)13(17)18/h4-5,7,10H,2-3,6H2,1H3,(H,17,18)
InChIKey
IIQLZUFRZAJAHH-UHFFFAOYSA-N
Compound name
1-(5-chloro-2-methoxybenzoyl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.06113 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.068406 160.5
[M+Na]+ 306.050348 168.2
[M-H]- 282.053854 164.8
[M+NH4]+ 301.094953 176.9
[M+K]+ 322.024288 164.5
[M+H-H2O]+ 266.058390 154.4
[M+HCOO]- 328.059331 175.0
[M+CH3COO]- 342.074981 194.6
[M+Na-2H]- 304.035796 159.5
[M]+ 283.06058142 162.1
[M]- 283.06167858 162.1
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.