CID 13447716

2-(4-phenylbuta-1,3-dien-1-yl)-1h-pyrrole

Structural Information

Molecular Formula

C₁₄H₁₃N

SMILES

C1=CC=C(C=C1)/C=C/C=C/C2=CC=CN2

InChI

InChI=1S/C14H13N/c1-2-7-13(8-3-1)9-4-5-10-14-11-6-12-15-14/h1-12,15H/b9-4+,10-5+

InChIKey

JVKNZYPZWBZGKZ-LUZURFALSA-N

Compound name

2-[(1E,3E)-4-phenylbuta-1,3-dienyl]-1H-pyrrole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 195.1048 Da
Monoisotopic Mass: 3.7
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]+	196.112076	144.7
[M+Na]+	218.094018	151.7
[M-H]-	194.097524	148.3
[M+NH4]+	213.138623	163.6
[M+K]+	234.067958	145.8
[M+H-H2O]+	178.102060	137.3
[M+HCOO]-	240.103001	167.6
[M+CH3COO]-	254.118651	179.1
[M+Na-2H]-	216.079466	149.8
[M]+	195.10425142	141.7
[M]-	195.10534858	141.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe