CID 7130735

867329-95-1

Structural Information

Molecular Formula

C₁₁H₁₃NO₅

SMILES

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

InChI

InChI=1S/C11H13NO5/c1-5-9(11(16)17-3)7(4-8(14)15)12-10(5)6(2)13/h12H,4H2,1-3H3,(H,14,15)

InChIKey

RTSUJTLZRWKLSV-UHFFFAOYSA-N

Compound name

2-(5-acetyl-3-methoxycarbonyl-4-methyl-1H-pyrrol-2-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 239.07938 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]+	240.086656	150.3
[M+Na]+	262.068598	158.3
[M-H]-	238.072104	150.6
[M+NH4]+	257.113203	167.2
[M+K]+	278.042538	156.7
[M+H-H2O]+	222.076640	144.8
[M+HCOO]-	284.077581	169.2
[M+CH3COO]-	298.093231	188.4
[M+Na-2H]-	260.054046	148.8
[M]+	239.07883142	152.6
[M]-	239.07992858	152.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe