CID 18938974

2-methoxy-5-(methylsulfonyl)benzaldehyde

Structural Information

Molecular Formula

C₉H₁₀O₄S

SMILES

COC1=C(C=C(C=C1)S(=O)(=O)C)C=O

InChI

InChI=1S/C9H10O4S/c1-13-9-4-3-8(14(2,11)12)5-7(9)6-10/h3-6H,1-2H3

InChIKey

LAEWJRAFNRLYCY-UHFFFAOYSA-N

Compound name

2-methoxy-5-methylsulfonylbenzaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 214.02998 Da
Monoisotopic Mass: 0.6
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]+	215.037256	140.8
[M+Na]+	237.019198	151.0
[M-H]-	213.022704	145.5
[M+NH4]+	232.063803	160.4
[M+K]+	252.993138	148.7
[M+H-H2O]+	197.027240	135.5
[M+HCOO]-	259.028181	160.0
[M+CH3COO]-	273.043831	183.4
[M+Na-2H]-	235.004646	145.4
[M]+	214.02943142	146.8
[M]-	214.03052858	146.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe