CID 41890

Brn 0405434

Structural Information

Molecular Formula

C₁₄H₁₆N₂O

SMILES

CC1=C(C(=C(N1C)C2=CC=CC=C2)N)C(=O)C

InChI

InChI=1S/C14H16N2O/c1-9-12(10(2)17)13(15)14(16(9)3)11-7-5-4-6-8-11/h4-8H,15H2,1-3H3

InChIKey

OECCKFYMDPOMDS-UHFFFAOYSA-N

Compound name

1-(4-amino-1,2-dimethyl-5-phenylpyrrol-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 228.12627 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]+	229.13355	152.0
[M+Na]+	251.11549	161.4
[M-H]-	227.11899	158.1
[M+NH4]+	246.16009	170.7
[M+K]+	267.08943	157.6
[M+H-H2O]+	211.12353	144.9
[M+HCOO]-	273.12447	175.7
[M+CH3COO]-	287.14012	195.5
[M+Na-2H]-	249.10094	152.9
[M]+	228.12572	152.4
[M]-	228.12682	152.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe