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	138.1
[M+Na]+	208.07328	147.8
[M-H]-	184.07678	144.2
[M+NH4]+	203.11788	158.6
[M+K]+	224.04722	144.4
[M+H-H2O]+	168.08132	131.1
[M+HCOO]-	230.08226	163.1
[M+CH3COO]-	244.09791	182.0
[M+Na-2H]-	206.05873	143.3
[M]+	185.08351	139.3
[M]-	185.08461	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe