CID 11210445

126656-88-0

Structural Information

Molecular Formula
C16H15ClO5S
SMILES
CS(=O)(=O)C1=CC(=C(C=C1)C(=O)C2C(=O)C3CCC(C3)C2=O)Cl
InChI
InChI=1S/C16H15ClO5S/c1-23(21,22)10-4-5-11(12(17)7-10)16(20)13-14(18)8-2-3-9(6-8)15(13)19/h4-5,7-9,13H,2-3,6H2,1H3
InChIKey
MEFVXFJMVNQBSS-UHFFFAOYSA-N
Compound name
3-(2-chloro-4-methylsulfonylbenzoyl)bicyclo[3.2.1]octane-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

354.03287 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.04015 177.1
[M+Na]+ 377.02209 186.2
[M-H]- 353.02559 183.6
[M+NH4]+ 372.06669 195.1
[M+K]+ 392.99603 181.3
[M+H-H2O]+ 337.03013 173.7
[M+HCOO]- 399.03107 185.1
[M+CH3COO]- 413.04672 209.3
[M+Na-2H]- 375.00754 176.6
[M]+ 354.03232 182.2
[M]- 354.03342 182.2
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