CID 14750322

129512-75-0

Structural Information

Molecular Formula
C12H13NO4
SMILES
C1[C@H](CN([C@@H]1C(=O)O)C(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C12H13NO4/c14-9-6-10(12(16)17)13(7-9)11(15)8-4-2-1-3-5-8/h1-5,9-10,14H,6-7H2,(H,16,17)/t9-,10+/m1/s1
InChIKey
YLJPKSKTKJEACX-ZJUUUORDSA-N
Compound name
(2S,4R)-1-benzoyl-4-hydroxypyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

22
Patents

235.08446 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 236.091736 151.0
[M+Na]+ 258.073678 157.0
[M-H]- 234.077184 153.8
[M+NH4]+ 253.118283 167.4
[M+K]+ 274.047618 154.4
[M+H-H2O]+ 218.081720 144.3
[M+HCOO]- 280.082661 168.8
[M+CH3COO]- 294.098311 184.3
[M+Na-2H]- 256.059126 151.1
[M]+ 235.08391142 147.9
[M]- 235.08500858 147.9
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