CID 42537733

5-(1h-pyrrol-1-yl)isophthalic acid

Structural Information

Molecular Formula
C12H9NO4
SMILES
C1=CN(C=C1)C2=CC(=CC(=C2)C(=O)O)C(=O)O
InChI
InChI=1S/C12H9NO4/c14-11(15)8-5-9(12(16)17)7-10(6-8)13-3-1-2-4-13/h1-7H,(H,14,15)(H,16,17)
InChIKey
MISWECJRMOKHHJ-UHFFFAOYSA-N
Compound name
5-pyrrol-1-ylbenzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

231.05316 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.06044 149.5
[M+Na]+ 254.04238 160.7
[M+NH4]+ 249.08698 155.5
[M+K]+ 270.01632 158.6
[M-H]- 230.04588 150.0
[M+Na-2H]- 252.02783 154.9
[M]+ 231.05261 150.9
[M]- 231.05371 150.9
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