CID 97858

3,4-dehydroproline

Structural Information

Molecular Formula
C5H7NO2
SMILES
C1C=CC(N1)C(=O)O
InChI
InChI=1S/C5H7NO2/c7-5(8)4-2-1-3-6-4/h1-2,4,6H,3H2,(H,7,8)
InChIKey
OMGHIGVFLOPEHJ-UHFFFAOYSA-N
Compound name
2,5-dihydro-1H-pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

59
References

12080
Patents

113.047676 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 114.054952 121.3
[M+Na]+ 136.036894 128.3
[M-H]- 112.040400 120.8
[M+NH4]+ 131.081499 142.7
[M+K]+ 152.010834 126.9
[M+H-H2O]+ 96.044936 115.9
[M+HCOO]- 158.045877 141.7
[M+CH3COO]- 172.061527 161.0
[M+Na-2H]- 134.022342 125.9
[M]+ 113.04712742 117.1
[M]- 113.04822458 117.1
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