CID 79439

2-chloroethyl 2,4-dinitrophenyl sulfoxide

Structural Information

Molecular Formula

C₈H₇ClN₂O₅S

SMILES

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

InChI

InChI=1S/C8H7ClN2O5S/c9-3-4-17(16)8-2-1-6(10(12)13)5-7(8)11(14)15/h1-2,5H,3-4H2

InChIKey

HTYNGAPVKVYOCO-UHFFFAOYSA-N

Compound name

1-(2-chloroethylsulfinyl)-2,4-dinitrobenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 277.9764 Da
Monoisotopic Mass: 1.2
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]+	278.983676	156.3
[M+Na]+	300.965618	162.0
[M-H]-	276.969124	159.7
[M+NH4]+	296.010223	170.9
[M+K]+	316.939558	150.5
[M+H-H2O]+	260.973660	159.9
[M+HCOO]-	322.974601	171.8
[M+CH3COO]-	336.990251	183.8
[M+Na-2H]-	298.951066	160.9
[M]+	277.97585142	156.7
[M]-	277.97694858	156.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe