CID 20519165

Methyl 4-(chlorosulfonyl)-2-nitrobenzoate

Structural Information

Molecular Formula
C8H6ClNO6S
SMILES
COC(=O)C1=C(C=C(C=C1)S(=O)(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H6ClNO6S/c1-16-8(11)6-3-2-5(17(9,14)15)4-7(6)10(12)13/h2-4H,1H3
InChIKey
DDBXBJADABRSSO-UHFFFAOYSA-N
Compound name
methyl 4-chlorosulfonyl-2-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

278.96045 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.967726 151.0
[M+Na]+ 301.949668 159.4
[M-H]- 277.953174 155.5
[M+NH4]+ 296.994273 167.2
[M+K]+ 317.923608 152.5
[M+H-H2O]+ 261.957710 151.0
[M+HCOO]- 323.958651 165.9
[M+CH3COO]- 337.974301 185.1
[M+Na-2H]- 299.935116 156.7
[M]+ 278.95990142 155.8
[M]- 278.96099858 155.8
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