CID 3766827

38320-58-0

Structural Information

Molecular Formula

C₁₆H₁₃NO

SMILES

CC(=O)C1=C(C=C2N1C=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C16H13NO/c1-12(18)16-15(13-7-3-2-4-8-13)11-14-9-5-6-10-17(14)16/h2-11H,1H3

InChIKey

YRKQFUNEFWDJOQ-UHFFFAOYSA-N

Compound name

1-(2-phenylindolizin-3-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 235.09972 Da
Monoisotopic Mass: 4.1
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]+	236.10700	151.9
[M+Na]+	258.08894	161.9
[M-H]-	234.09244	159.0
[M+NH4]+	253.13354	171.2
[M+K]+	274.06288	157.0
[M+H-H2O]+	218.09698	144.3
[M+HCOO]-	280.09792	175.8
[M+CH3COO]-	294.11357	165.6
[M+Na-2H]-	256.07439	157.6
[M]+	235.09917	154.1
[M]-	235.10027	154.1

Literature stripe

literature stripe

Patent stripe

patents stripe