CID 43477018

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-1h-pyrrole-2-carboxylic acid

Structural Information

Molecular Formula
C13H11NO4
SMILES
C1COC2=C(O1)C=CC(=C2)N3C=CC=C3C(=O)O
InChI
InChI=1S/C13H11NO4/c15-13(16)10-2-1-5-14(10)9-3-4-11-12(8-9)18-7-6-17-11/h1-5,8H,6-7H2,(H,15,16)
InChIKey
OWNBIJZGZBACAU-UHFFFAOYSA-N
Compound name
1-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

245.0688 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.076076 150.9
[M+Na]+ 268.058018 158.6
[M-H]- 244.061524 157.3
[M+NH4]+ 263.102623 166.0
[M+K]+ 284.031958 157.8
[M+H-H2O]+ 228.066060 144.0
[M+HCOO]- 290.067001 168.6
[M+CH3COO]- 304.082651 163.3
[M+Na-2H]- 266.043466 156.3
[M]+ 245.06825142 151.4
[M]- 245.06934858 151.4
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

No patent data available for this compound.