CID 142700

50296-60-1

Structural Information

Molecular Formula

C₉H₁₁NO₄

SMILES

CC1=C(NC(=C1C(=O)OC)C)C(=O)O

InChI

InChI=1S/C9H11NO4/c1-4-6(9(13)14-3)5(2)10-7(4)8(11)12/h10H,1-3H3,(H,11,12)

InChIKey

LEZHGGAPMRGBOP-UHFFFAOYSA-N

Compound name

4-methoxycarbonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 197.0688 Da
Monoisotopic Mass: 1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	198.07608	142.5
[M+Na]+	220.05802	151.6
[M+NH4]+	215.10262	147.6
[M+K]+	236.03196	150.9
[M-H]-	196.06152	140.1
[M+Na-2H]-	218.04347	144.0
[M]+	197.06825	142.6
[M]-	197.06935	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe