CID 877791

119673-47-1

Structural Information

Molecular Formula

C₁₄H₁₅NO

SMILES

CC1=CC=CC=C1N2C(=CC(=C2C)C=O)C

InChI

InChI=1S/C14H15NO/c1-10-6-4-5-7-14(10)15-11(2)8-13(9-16)12(15)3/h4-9H,1-3H3

InChIKey

GKCYDEMQPZTSEF-UHFFFAOYSA-N

Compound name

2,5-dimethyl-1-(2-methylphenyl)pyrrole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 213.11537 Da
Monoisotopic Mass: 2.9
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]+	214.12265	146.2
[M+Na]+	236.10459	156.9
[M-H]-	212.10809	152.8
[M+NH4]+	231.14919	166.3
[M+K]+	252.07853	153.1
[M+H-H2O]+	196.11263	139.5
[M+HCOO]-	258.11357	170.6
[M+CH3COO]-	272.12922	190.3
[M+Na-2H]-	234.09004	149.1
[M]+	213.11482	149.0
[M]-	213.11592	149.0

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.