CID 818550

57666-53-2

Structural Information

Molecular Formula

C₁₂H₉ClO₂

SMILES

CC1=C(C=C(C=C1)C2=CC=C(O2)C=O)Cl

InChI

InChI=1S/C12H9ClO2/c1-8-2-3-9(6-11(8)13)12-5-4-10(7-14)15-12/h2-7H,1H3

InChIKey

OOMPOSIYMXBNCN-UHFFFAOYSA-N

Compound name

5-(3-chloro-4-methylphenyl)furan-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 220.02911 Da
Monoisotopic Mass: 3.4
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]+	221.036386	144.5
[M+Na]+	243.018328	156.0
[M-H]-	219.021834	152.8
[M+NH4]+	238.062933	164.8
[M+K]+	258.992268	152.2
[M+H-H2O]+	203.026370	139.5
[M+HCOO]-	265.027311	165.4
[M+CH3COO]-	279.042961	186.3
[M+Na-2H]-	241.003776	149.4
[M]+	220.02856142	149.7
[M]-	220.02965858	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe