CID 15162

1500-91-0

Structural Information

Molecular Formula

C₁₀H₁₅NO

SMILES

CCC1=C(NC(=C1C)C(=O)C)C

InChI

InChI=1S/C10H15NO/c1-5-9-6(2)10(8(4)12)11-7(9)3/h11H,5H2,1-4H3

InChIKey

SUAXMKRXTCGJJD-UHFFFAOYSA-N

Compound name

1-(4-ethyl-3,5-dimethyl-1H-pyrrol-2-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 165.11537 Da
Monoisotopic Mass: 2.3
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]+	166.12265	136.1
[M+Na]+	188.10459	145.5
[M-H]-	164.10809	137.8
[M+NH4]+	183.14919	157.4
[M+K]+	204.07853	143.0
[M+H-H2O]+	148.11263	130.9
[M+HCOO]-	210.11357	157.7
[M+CH3COO]-	224.12922	179.9
[M+Na-2H]-	186.09004	137.8
[M]+	165.11482	137.0
[M]-	165.11592	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe