CID 178244260

2-hydroxy-5-pyrrol-1-ylhexa-2,4-dienedioic acid

Structural Information

Molecular Formula
C10H9NO5
SMILES
C1=CN(C=C1)C(=CC=C(C(=O)O)O)C(=O)O
InChI
InChI=1S/C10H9NO5/c12-8(10(15)16)4-3-7(9(13)14)11-5-1-2-6-11/h1-6,12H,(H,13,14)(H,15,16)
InChIKey
QASCWCFKLPHWHD-UHFFFAOYSA-N
Compound name
2-hydroxy-5-pyrrol-1-ylhexa-2,4-dienedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

223.04807 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.055346 148.3
[M+Na]+ 246.037288 153.7
[M-H]- 222.040794 146.4
[M+NH4]+ 241.081893 164.1
[M+K]+ 262.011228 151.3
[M+H-H2O]+ 206.045330 142.3
[M+HCOO]- 268.046271 165.3
[M+CH3COO]- 282.061921 178.6
[M+Na-2H]- 244.022736 147.4
[M]+ 223.04752142 145.7
[M]- 223.04861858 145.7
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.