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]+ 284.06841 160.5
[M+Na]+ 306.05035 168.2
[M-H]- 282.05385 164.8
[M+NH4]+ 301.09495 176.9
[M+K]+ 322.02429 164.5
[M+H-H2O]+ 266.05839 154.4
[M+HCOO]- 328.05933 175.0
[M+CH3COO]- 342.07498 194.6
[M+Na-2H]- 304.03580 159.5
[M]+ 283.06058 162.1
[M]- 283.06168 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.