CID 59285013

Methyl 2-(chlorosulfonyl)-5-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

278.96045 Da
Monoisotopic Mass

2.3
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

literature stripe

Patent stripe

patents stripe