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

0
Patents

277.9764 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 278.98368 156.3
[M+Na]+ 300.96562 162.0
[M-H]- 276.96912 159.7
[M+NH4]+ 296.01022 170.9
[M+K]+ 316.93956 150.5
[M+H-H2O]+ 260.97366 159.9
[M+HCOO]- 322.97460 171.8
[M+CH3COO]- 336.99025 183.8
[M+Na-2H]- 298.95107 160.9
[M]+ 277.97585 156.7
[M]- 277.97695 156.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe