CID 3587169

249504-37-8

Structural Information

Molecular Formula

C₁₂H₁₀O₂S

SMILES

COC1=CC=CC(=C1)C2=CC=C(S2)C=O

InChI

InChI=1S/C12H10O2S/c1-14-10-4-2-3-9(7-10)12-6-5-11(8-13)15-12/h2-8H,1H3

InChIKey

DLXLICDIIBNILO-UHFFFAOYSA-N

Compound name

5-(3-methoxyphenyl)thiophene-2-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 218.04015 Da
Monoisotopic Mass: 3.0
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]+	219.04743	145.6
[M+Na]+	241.02937	155.8
[M-H]-	217.03287	153.5
[M+NH4]+	236.07397	166.9
[M+K]+	257.00331	152.2
[M+H-H2O]+	201.03741	139.8
[M+HCOO]-	263.03835	167.2
[M+CH3COO]-	277.05400	185.2
[M+Na-2H]-	239.01482	147.7
[M]+	218.03960	150.2
[M]-	218.04070	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe