CID 564322

30186-38-0

Structural Information

Molecular Formula

C₁₂H₁₁NO

SMILES

CC1=CC=C(C=C1)N2C=CC=C2C=O

InChI

InChI=1S/C12H11NO/c1-10-4-6-11(7-5-10)13-8-2-3-12(13)9-14/h2-9H,1H3

InChIKey

LASYAEOJPVQNFO-UHFFFAOYSA-N

Compound name

1-(4-methylphenyl)pyrrole-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 60
Patents: 185.08406 Da
Monoisotopic Mass: 2.5
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]+	186.09134	139.9
[M+Na]+	208.07328	154.4
[M+NH4]+	203.11788	149.0
[M+K]+	224.04722	148.5
[M-H]-	184.07678	143.7
[M+Na-2H]-	206.05873	148.8
[M]+	185.08351	143.1
[M]-	185.08461	143.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe