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]+ 246.07608 150.9
[M+Na]+ 268.05802 158.6
[M-H]- 244.06152 157.3
[M+NH4]+ 263.10262 166.0
[M+K]+ 284.03196 157.8
[M+H-H2O]+ 228.06606 144.0
[M+HCOO]- 290.06700 168.6
[M+CH3COO]- 304.08265 163.3
[M+Na-2H]- 266.04347 156.3
[M]+ 245.06825 151.4
[M]- 245.06935 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.