CID 2761105

3,5-bis(methylsulfonyl)benzoyl chloride

Structural Information

Molecular Formula
C9H9ClO5S2
SMILES
CS(=O)(=O)C1=CC(=CC(=C1)C(=O)Cl)S(=O)(=O)C
InChI
InChI=1S/C9H9ClO5S2/c1-16(12,13)7-3-6(9(10)11)4-8(5-7)17(2,14)15/h3-5H,1-2H3
InChIKey
HVFOLOQLYMETFF-UHFFFAOYSA-N
Compound name
3,5-bis(methylsulfonyl)benzoyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

295.958 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 296.96528 156.2
[M+Na]+ 318.94722 166.2
[M-H]- 294.95072 160.8
[M+NH4]+ 313.99182 172.9
[M+K]+ 334.92116 161.1
[M+H-H2O]+ 278.95526 152.2
[M+HCOO]- 340.95620 163.2
[M+CH3COO]- 354.97185 193.6
[M+Na-2H]- 316.93267 159.0
[M]+ 295.95745 163.4
[M]- 295.95855 163.4
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