CID 20631

4-chloro-2-nitrobenzenesulfonyl chloride

Structural Information

Molecular Formula
C6H3Cl2NO4S
SMILES
C1=CC(=C(C=C1Cl)[N+](=O)[O-])S(=O)(=O)Cl
InChI
InChI=1S/C6H3Cl2NO4S/c7-4-1-2-6(14(8,12)13)5(3-4)9(10)11/h1-3H
InChIKey
LYESTQKHIPXVIK-UHFFFAOYSA-N
Compound name
4-chloro-2-nitrobenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

140
Patents

254.91599 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.92327 144.1
[M+Na]+ 277.90521 153.8
[M-H]- 253.90871 148.2
[M+NH4]+ 272.94981 162.0
[M+K]+ 293.87915 145.4
[M+H-H2O]+ 237.91325 145.7
[M+HCOO]- 299.91419 154.9
[M+CH3COO]- 313.92984 180.7
[M+Na-2H]- 275.89066 150.2
[M]+ 254.91544 147.8
[M]- 254.91654 147.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe