CID 3787857

1-(4-cyanophenyl)-2,5-dimethylpyrrole

Structural Information

Molecular Formula

C₁₃H₁₂N₂

SMILES

CC1=CC=C(N1C2=CC=C(C=C2)C#N)C

InChI

InChI=1S/C13H12N2/c1-10-3-4-11(2)15(10)13-7-5-12(9-14)6-8-13/h3-8H,1-2H3

InChIKey

FNDFKQYZEDOHRC-UHFFFAOYSA-N

Compound name

4-(2,5-dimethylpyrrol-1-yl)benzonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 25
Patents: 196.10005 Da
Monoisotopic Mass: 2.8
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]+	197.10733	144.1
[M+Na]+	219.08927	158.0
[M+NH4]+	214.13387	149.7
[M+K]+	235.06321	148.9
[M-H]-	195.09277	140.6
[M+Na-2H]-	217.07472	149.9
[M]+	196.09950	144.4
[M]-	196.10060	144.4

Literature stripe

literature stripe

Patent stripe

patents stripe