CID 3159621

1359731-74-0

Structural Information

Molecular Formula
C12H14ClNO2
SMILES
C1CC(N(C1)CC2=CC=C(C=C2)Cl)C(=O)O
InChI
InChI=1S/C12H14ClNO2/c13-10-5-3-9(4-6-10)8-14-7-1-2-11(14)12(15)16/h3-6,11H,1-2,7-8H2,(H,15,16)
InChIKey
AFFQKOXRJTVUEF-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

239.0713 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 240.07858 152.6
[M+Na]+ 262.06052 160.0
[M-H]- 238.06402 156.3
[M+NH4]+ 257.10512 170.6
[M+K]+ 278.03446 155.2
[M+H-H2O]+ 222.06856 146.2
[M+HCOO]- 284.06950 167.7
[M+CH3COO]- 298.08515 186.8
[M+Na-2H]- 260.04597 153.5
[M]+ 239.07075 151.8
[M]- 239.07185 151.8
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

patents stripe