CID 16777617

142962-04-7

Structural Information

Molecular Formula
C13H13NO5
SMILES
C1CC(N(C1)C(=O)C2=CC3=C(C=C2)OCO3)C(=O)O
InChI
InChI=1S/C13H13NO5/c15-12(14-5-1-2-9(14)13(16)17)8-3-4-10-11(6-8)19-7-18-10/h3-4,6,9H,1-2,5,7H2,(H,16,17)
InChIKey
PTNAENHSKZUBGX-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxole-5-carbonyl)pyrrolidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

263.07938 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 264.08666 156.3
[M+Na]+ 286.06860 162.5
[M-H]- 262.07210 162.5
[M+NH4]+ 281.11320 172.2
[M+K]+ 302.04254 162.7
[M+H-H2O]+ 246.07664 150.8
[M+HCOO]- 308.07758 172.7
[M+CH3COO]- 322.09323 190.7
[M+Na-2H]- 284.05405 157.2
[M]+ 263.07883 156.3
[M]- 263.07993 156.3
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