CID 2776538

175276-49-0

Structural Information

Molecular Formula

C₁₀H₁₃NO₃

SMILES

CC1=C(C(=C(N1C)C)C(=O)OC)C=O

InChI

InChI=1S/C10H13NO3/c1-6-8(5-12)9(10(13)14-4)7(2)11(6)3/h5H,1-4H3

InChIKey

NEDLMVCFWFSFNJ-UHFFFAOYSA-N

Compound name

methyl 4-formyl-1,2,5-trimethylpyrrole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 195.08954 Da
Monoisotopic Mass: 0.8
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	138.8
[M+Na]+	218.078758	149.7
[M-H]-	194.082264	142.4
[M+NH4]+	213.123363	159.8
[M+K]+	234.052698	148.6
[M+H-H2O]+	178.086800	133.5
[M+HCOO]-	240.087741	162.6
[M+CH3COO]-	254.103391	186.3
[M+Na-2H]-	216.064206	140.5
[M]+	195.08899142	144.1
[M]-	195.09008858	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe