CID 2414080

5049-49-0

Structural Information

Molecular Formula

C₁₂H₁₃NO₂

SMILES

CC1=CC(=C(N1CC2=CC=CO2)C)C=O

InChI

InChI=1S/C12H13NO2/c1-9-6-11(8-14)10(2)13(9)7-12-4-3-5-15-12/h3-6,8H,7H2,1-2H3

InChIKey

BXYHKQKRUPOGPW-UHFFFAOYSA-N

Compound name

1-(furan-2-ylmethyl)-2,5-dimethylpyrrole-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 203.09464 Da
Monoisotopic Mass: 1.6
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]+	204.101916	141.4
[M+Na]+	226.083858	152.8
[M-H]-	202.087364	148.9
[M+NH4]+	221.128463	162.2
[M+K]+	242.057798	151.1
[M+H-H2O]+	186.091900	135.6
[M+HCOO]-	248.092841	167.9
[M+CH3COO]-	262.108491	185.3
[M+Na-2H]-	224.069306	145.3
[M]+	203.09409142	147.4
[M]-	203.09518858	147.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe