CID 43316696

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

Structural Information

Molecular Formula
C13H11NO4
SMILES
C1COC2=C(O1)C=CC(=C2)C3=CNC=C3C(=O)O
InChI
InChI=1S/C13H11NO4/c15-13(16)10-7-14-6-9(10)8-1-2-11-12(5-8)18-4-3-17-11/h1-2,5-7,14H,3-4H2,(H,15,16)
InChIKey
XKPVROAHJNFQAE-UHFFFAOYSA-N
Compound name
4-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-pyrrole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

245.0688 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 246.07608 151.3
[M+Na]+ 268.05802 158.5
[M-H]- 244.06152 156.3
[M+NH4]+ 263.10262 165.7
[M+K]+ 284.03196 156.9
[M+H-H2O]+ 228.06606 144.6
[M+HCOO]- 290.06700 167.5
[M+CH3COO]- 304.08265 163.0
[M+Na-2H]- 266.04347 156.3
[M]+ 245.06825 150.1
[M]- 245.06935 150.1
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

No patent data available for this compound.