CID 12536083

71959-95-0

Structural Information

Molecular Formula

C₁₀H₁₃NO₄

SMILES

CC1=CN(C(=C1C(=O)O)CC(=O)OC)C

InChI

InChI=1S/C10H13NO4/c1-6-5-11(2)7(4-8(12)15-3)9(6)10(13)14/h5H,4H2,1-3H3,(H,13,14)

InChIKey

CEDSJOYSTAOUQU-UHFFFAOYSA-N

Compound name

2-(2-methoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 211.08446 Da
Monoisotopic Mass: 0.4
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]+	212.091736	143.7
[M+Na]+	234.073678	152.8
[M-H]-	210.077184	145.5
[M+NH4]+	229.118283	162.8
[M+K]+	250.047618	151.8
[M+H-H2O]+	194.081720	138.2
[M+HCOO]-	256.082661	165.1
[M+CH3COO]-	270.098311	185.5
[M+Na-2H]-	232.059126	144.3
[M]+	211.08391142	147.5
[M]-	211.08500858	147.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe