CID 41891

56464-20-1

Structural Information

Molecular Formula

C₁₅H₁₈N₂O

SMILES

CCN1C(=C(C(=C1C2=CC=CC=C2)N)C(=O)C)C

InChI

InChI=1S/C15H18N2O/c1-4-17-10(2)13(11(3)18)14(16)15(17)12-8-6-5-7-9-12/h5-9H,4,16H2,1-3H3

InChIKey

CTUFIXJQAWGDQP-UHFFFAOYSA-N

Compound name

1-(4-amino-1-ethyl-2-methyl-5-phenylpyrrol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 242.1419 Da
Monoisotopic Mass: 2.6
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]+	243.149176	156.6
[M+Na]+	265.131118	165.6
[M-H]-	241.134624	162.6
[M+NH4]+	260.175723	174.8
[M+K]+	281.105058	161.6
[M+H-H2O]+	225.139160	149.4
[M+HCOO]-	287.140101	180.0
[M+CH3COO]-	301.155751	198.5
[M+Na-2H]-	263.116566	157.1
[M]+	242.14135142	157.4
[M]-	242.14244858	157.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe