CID 63677081

3-methoxy-4-nitrobenzene-1-sulfonyl chloride

Structural Information

Molecular Formula

C₇H₆ClNO₅S

SMILES

COC1=C(C=CC(=C1)S(=O)(=O)Cl)[N+](=O)[O-]

InChI

InChI=1S/C7H6ClNO5S/c1-14-7-4-5(15(8,12)13)2-3-6(7)9(10)11/h2-4H,1H3

InChIKey

PCZLTYVOXRKVCM-UHFFFAOYSA-N

Compound name

3-methoxy-4-nitrobenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 250.96552 Da
Monoisotopic Mass: 1.7
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]+	251.972796	145.3
[M+Na]+	273.954738	154.5
[M-H]-	249.958244	149.9
[M+NH4]+	268.999343	162.9
[M+K]+	289.928678	147.3
[M+H-H2O]+	233.962780	145.5
[M+HCOO]-	295.963721	161.1
[M+CH3COO]-	309.979371	181.0
[M+Na-2H]-	271.940186	152.1
[M]+	250.96497142	149.8
[M]-	250.96606858	149.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe