CID 464134

1-hexylpyrrole-2,5-dione

Structural Information

Molecular Formula

C₁₀H₁₅NO₂

SMILES

CCCCCCN1C(=O)C=CC1=O

InChI

InChI=1S/C10H15NO2/c1-2-3-4-5-8-11-9(12)6-7-10(11)13/h6-7H,2-5,8H2,1H3

InChIKey

FBPVUBVZRPURIU-UHFFFAOYSA-N

Compound name

1-hexylpyrrole-2,5-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4698
Patents: 181.11028 Da
Monoisotopic Mass: 2.7
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]+	182.11756	139.5
[M+Na]+	204.09950	147.8
[M-H]-	180.10300	141.7
[M+NH4]+	199.14410	160.3
[M+K]+	220.07344	145.8
[M+H-H2O]+	164.10754	133.5
[M+HCOO]-	226.10848	162.6
[M+CH3COO]-	240.12413	182.0
[M+Na-2H]-	202.08495	142.6
[M]+	181.10973	141.8
[M]-	181.11083	141.8

Literature stripe

literature stripe

Patent stripe

patents stripe