CID 456871

2-methyl-3-carbethoxy-4-[1'-(2',2'-dicarboxyvinyl)]-5-hydroxypyrrole

Structural Information

Molecular Formula
C12H13NO7
SMILES
CCOC(=O)C1=C(NC(=C1C=C(C(=O)O)C(=O)O)O)C
InChI
InChI=1S/C12H13NO7/c1-3-20-12(19)8-5(2)13-9(14)6(8)4-7(10(15)16)11(17)18/h4,13-14H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKey
CHGCRRFDTQISTM-UHFFFAOYSA-N
Compound name
2-[(4-ethoxycarbonyl-2-hydroxy-5-methyl-1H-pyrrol-3-yl)methylidene]propanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

283.0692 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.07648 159.8
[M+Na]+ 306.05842 166.1
[M-H]- 282.06192 157.2
[M+NH4]+ 301.10302 173.0
[M+K]+ 322.03236 164.0
[M+H-H2O]+ 266.06646 154.2
[M+HCOO]- 328.06740 174.9
[M+CH3COO]- 342.08305 191.1
[M+Na-2H]- 304.04387 155.9
[M]+ 283.06865 160.1
[M]- 283.06975 160.1
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.