CID 43455751

2-chloro-5-methyl-3-nitrobenzene-1-sulfonyl chloride

Structural Information

Molecular Formula
C7H5Cl2NO4S
SMILES
CC1=CC(=C(C(=C1)S(=O)(=O)Cl)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H5Cl2NO4S/c1-4-2-5(10(11)12)7(8)6(3-4)15(9,13)14/h2-3H,1H3
InChIKey
VSCYJOGSJGGTSD-UHFFFAOYSA-N
Compound name
2-chloro-5-methyl-3-nitrobenzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

268.93164 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 269.938916 148.0
[M+Na]+ 291.920858 158.0
[M-H]- 267.924364 152.3
[M+NH4]+ 286.965463 165.6
[M+K]+ 307.894798 149.5
[M+H-H2O]+ 251.928900 149.7
[M+HCOO]- 313.929841 158.5
[M+CH3COO]- 327.945491 184.8
[M+Na-2H]- 289.906306 153.1
[M]+ 268.93109142 152.4
[M]- 268.93218858 152.4
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