CID 4245355

5-(4-tert-butylphenyl)dipyrromethane

Structural Information

Molecular Formula

C₁₉H₂₂N₂

SMILES

CC(C)(C)C1=CC=C(C=C1)C(C2=CC=CN2)C3=CC=CN3

InChI

InChI=1S/C19H22N2/c1-19(2,3)15-10-8-14(9-11-15)18(16-6-4-12-20-16)17-7-5-13-21-17/h4-13,18,20-21H,1-3H3

InChIKey

SLPZWMKFAWAFSE-UHFFFAOYSA-N

Compound name

2-[(4-tert-butylphenyl)-(1H-pyrrol-2-yl)methyl]-1H-pyrrole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 278.17828 Da
Monoisotopic Mass: 4.6
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]+	279.185556	167.6
[M+Na]+	301.167498	174.4
[M-H]-	277.171004	172.9
[M+NH4]+	296.212103	183.0
[M+K]+	317.141438	168.2
[M+H-H2O]+	261.175540	159.6
[M+HCOO]-	323.176481	186.6
[M+CH3COO]-	337.192131	178.4
[M+Na-2H]-	299.152946	169.0
[M]+	278.17773142	165.6
[M]-	278.17882858	165.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe