CID 3146266

1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid

Structural Information

Molecular Formula
C12H12ClNO4
SMILES
COC1=C(C=C(C=C1)N2CC(CC2=O)C(=O)O)Cl
InChI
InChI=1S/C12H12ClNO4/c1-18-10-3-2-8(5-9(10)13)14-6-7(12(16)17)4-11(14)15/h2-3,5,7H,4,6H2,1H3,(H,16,17)
InChIKey
ZCPWASRXJNDMDW-UHFFFAOYSA-N
Compound name
1-(3-chloro-4-methoxyphenyl)-5-oxopyrrolidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

269.04547 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.052746 155.6
[M+Na]+ 292.034688 164.8
[M-H]- 268.038194 160.2
[M+NH4]+ 287.079293 172.8
[M+K]+ 308.008628 160.8
[M+H-H2O]+ 252.042730 149.7
[M+HCOO]- 314.043671 171.3
[M+CH3COO]- 328.059321 192.7
[M+Na-2H]- 290.020136 155.6
[M]+ 269.04492142 157.9
[M]- 269.04601858 157.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe