CID 1512520

1133-96-6

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

CC1=C(NC(=C1CCC(=O)O)C)C=O

InChI

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

InChIKey

RUILENPFHDHTRC-UHFFFAOYSA-N

Compound name

3-(5-formyl-2,4-dimethyl-1H-pyrrol-3-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 99
Patents: 195.08954 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]+	196.096816	141.9
[M+Na]+	218.078758	150.8
[M-H]-	194.082264	142.1
[M+NH4]+	213.123363	160.9
[M+K]+	234.052698	147.8
[M+H-H2O]+	178.086800	136.5
[M+HCOO]-	240.087741	162.5
[M+CH3COO]-	254.103391	180.6
[M+Na-2H]-	216.064206	143.0
[M]+	195.08899142	143.0
[M]-	195.09008858	143.0

Literature stripe

literature stripe

Patent stripe

patents stripe