CID 14740128

127905-37-7

Structural Information

Molecular Formula

C₁₄H₁₂O₂S

SMILES

COC1=CC(=CC=C1)SC2=CC=CC=C2C=O

InChI

InChI=1S/C14H12O2S/c1-16-12-6-4-7-13(9-12)17-14-8-3-2-5-11(14)10-15/h2-10H,1H3

InChIKey

SOOXPJFTYXYFPE-UHFFFAOYSA-N

Compound name

2-(3-methoxyphenyl)sulfanylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 244.0558 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]+	245.06308	151.8
[M+Na]+	267.04502	160.8
[M-H]-	243.04852	159.1
[M+NH4]+	262.08962	170.0
[M+K]+	283.01896	156.5
[M+H-H2O]+	227.05306	144.8
[M+HCOO]-	289.05400	171.8
[M+CH3COO]-	303.06965	191.3
[M+Na-2H]-	265.03047	155.5
[M]+	244.05525	156.0
[M]-	244.05635	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe