CID 13670189

Methyl 2-(chlorosulfonyl)-6-nitrobenzoate

Structural Information

Molecular Formula
C8H6ClNO6S
SMILES
COC(=O)C1=C(C=CC=C1S(=O)(=O)Cl)[N+](=O)[O-]
InChI
InChI=1S/C8H6ClNO6S/c1-16-8(11)7-5(10(12)13)3-2-4-6(7)17(9,14)15/h2-4H,1H3
InChIKey
HJMACOBMVSRFPO-UHFFFAOYSA-N
Compound name
methyl 2-chlorosulfonyl-6-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

278.96045 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.96773 151.2
[M+Na]+ 301.94967 163.1
[M+NH4]+ 296.99427 157.3
[M+K]+ 317.92361 160.3
[M-H]- 277.95317 151.6
[M+Na-2H]- 299.93512 155.4
[M]+ 278.95990 153.4
[M]- 278.96100 153.4
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