CID 44630751

64835-30-9

Structural Information

Molecular Formula

C₆H₃Cl₂NO₄S

SMILES

C1=CC(=C(C=C1S(=O)(=O)Cl)Cl)[N+](=O)[O-]

InChI

InChI=1S/C6H3Cl2NO4S/c7-5-3-4(14(8,12)13)1-2-6(5)9(10)11/h1-3H

InChIKey

BYKPVHSGMXQEEY-UHFFFAOYSA-N

Compound name

3-chloro-4-nitrobenzenesulfonyl chloride

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 27
Patents: 254.91599 Da
Monoisotopic Mass: 2.5
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]+	255.92327	145.3
[M+Na]+	277.90521	159.3
[M+NH4]+	272.94981	153.3
[M+K]+	293.87915	154.3
[M-H]-	253.90871	147.1
[M+Na-2H]-	275.89066	151.0
[M]+	254.91544	148.7
[M]-	254.91654	148.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe