CID 698601

(2s)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid

Structural Information

Molecular Formula
C13H15NO3
SMILES
C1C[C@H](N(C1)C(=O)CC2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C13H15NO3/c15-12(9-10-5-2-1-3-6-10)14-8-4-7-11(14)13(16)17/h1-3,5-6,11H,4,7-9H2,(H,16,17)/t11-/m0/s1
InChIKey
UBQCWSGRNIOFFC-NSHDSACASA-N
Compound name
(2S)-1-(2-phenylacetyl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

110
Patents

233.1052 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.112476 152.9
[M+Na]+ 256.094418 158.1
[M-H]- 232.097924 156.4
[M+NH4]+ 251.139023 169.9
[M+K]+ 272.068358 155.5
[M+H-H2O]+ 216.102460 145.6
[M+HCOO]- 278.103401 171.7
[M+CH3COO]- 292.119051 186.3
[M+Na-2H]- 254.079866 153.4
[M]+ 233.10465142 150.1
[M]- 233.10574858 150.1
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