CID 146221

Pbmpp

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

CC1=C(C(=CN1)CCC(=O)O)C(=O)C

InChI

InChI=1S/C10H13NO3/c1-6-10(7(2)12)8(5-11-6)3-4-9(13)14/h5,11H,3-4H2,1-2H3,(H,13,14)

InChIKey

PNZIZPJYPBTHTM-UHFFFAOYSA-N

Compound name

3-(4-acetyl-5-methyl-1H-pyrrol-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 195.08954 Da
Monoisotopic Mass: 0.6
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]+	196.096816	142.8
[M+Na]+	218.078758	150.5
[M-H]-	194.082264	142.7
[M+NH4]+	213.123363	161.4
[M+K]+	234.052698	148.0
[M+H-H2O]+	178.086800	137.2
[M+HCOO]-	240.087741	162.4
[M+CH3COO]-	254.103391	180.2
[M+Na-2H]-	216.064206	143.3
[M]+	195.08899142	142.8
[M]-	195.09008858	142.8

Literature stripe

literature stripe

Patent stripe

patents stripe