CID 440162

(s)-1-pyrroline-5-carboxylate

Structural Information

Molecular Formula
C5H7NO2
SMILES
C1C[C@H](N=C1)C(=O)O
InChI
InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h3-4H,1-2H2,(H,7,8)/t4-/m0/s1
InChIKey
DWAKNKKXGALPNW-BYPYZUCNSA-N
Compound name
(2S)-3,4-dihydro-2H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

292
References

1543
Patents

113.047676 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.054952 120.4
[M+Na]+ 136.036894 127.9
[M-H]- 112.040400 121.3
[M+NH4]+ 131.081499 142.5
[M+K]+ 152.010834 127.4
[M+H-H2O]+ 96.044936 114.8
[M+HCOO]- 158.045877 142.3
[M+CH3COO]- 172.061527 163.6
[M+Na-2H]- 134.022342 125.6
[M]+ 113.04712742 118.2
[M]- 113.04822458 118.2
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