CID 191265

52898-20-1

Structural Information

Molecular Formula

C₁₁H₁₅NO₄

SMILES

CC1=CC(=O)N(C1=O)CCCCCC(=O)O

InChI

InChI=1S/C11H15NO4/c1-8-7-9(13)12(11(8)16)6-4-2-3-5-10(14)15/h7H,2-6H2,1H3,(H,14,15)

InChIKey

GZUUOOAJTRWHSA-UHFFFAOYSA-N

Compound name

6-(3-methyl-2,5-dioxopyrrol-1-yl)hexanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 225.10011 Da
Monoisotopic Mass: 1.0
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]+	226.107386	148.5
[M+Na]+	248.089328	156.6
[M-H]-	224.092834	149.6
[M+NH4]+	243.133933	166.8
[M+K]+	264.063268	154.4
[M+H-H2O]+	208.097370	142.7
[M+HCOO]-	270.098311	169.3
[M+CH3COO]-	284.113961	187.8
[M+Na-2H]-	246.074776	148.9
[M]+	225.09956142	151.2
[M]-	225.10065858	151.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe