CID 41889

Brn 0400312

Structural Information

Molecular Formula

C₁₅H₁₈N₂O

SMILES

CC1=C(C(=C(N1)C2=CC=CC=C2)N(C)C)C(=O)C

InChI

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

InChIKey

MNFJJFDADFHHQQ-UHFFFAOYSA-N

Compound name

1-[4-(dimethylamino)-2-methyl-5-phenyl-1H-pyrrol-3-yl]ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
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	156.5
[M+Na]+	265.131118	164.2
[M-H]-	241.134624	162.6
[M+NH4]+	260.175723	174.5
[M+K]+	281.105058	161.0
[M+H-H2O]+	225.139160	149.0
[M+HCOO]-	287.140101	179.5
[M+CH3COO]-	301.155751	198.8
[M+Na-2H]-	263.116566	157.4
[M]+	242.14135142	157.2
[M]-	242.14244858	157.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe