CID 3844300

1,4-dimethyl 2-(chlorosulfonyl)benzene-1,4-dicarboxylate

Structural Information

Molecular Formula
C10H9ClO6S
SMILES
COC(=O)C1=CC(=C(C=C1)C(=O)OC)S(=O)(=O)Cl
InChI
InChI=1S/C10H9ClO6S/c1-16-9(12)6-3-4-7(10(13)17-2)8(5-6)18(11,14)15/h3-5H,1-2H3
InChIKey
YZQWTLPSBDFBRR-UHFFFAOYSA-N
Compound name
dimethyl 2-chlorosulfonylbenzene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

291.98083 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.98811 153.9
[M+Na]+ 314.97005 163.5
[M-H]- 290.97355 158.7
[M+NH4]+ 310.01465 170.9
[M+K]+ 330.94399 161.0
[M+H-H2O]+ 274.97809 149.5
[M+HCOO]- 336.97903 167.0
[M+CH3COO]- 350.99468 194.0
[M+Na-2H]- 312.95550 156.3
[M]+ 291.98028 163.1
[M]- 291.98138 163.1
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