CID 53417175

1092349-12-6

Structural Information

Molecular Formula
C11H12O3S
SMILES
CS(=O)(=O)C1=CC2=C(C=C1)C(=O)CCC2
InChI
InChI=1S/C11H12O3S/c1-15(13,14)9-5-6-10-8(7-9)3-2-4-11(10)12/h5-7H,2-4H2,1H3
InChIKey
ZBXWMGFWYFHVOL-UHFFFAOYSA-N
Compound name
6-methylsulfonyl-3,4-dihydro-2H-naphthalen-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

224.05072 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 225.05800 144.3
[M+Na]+ 247.03994 153.1
[M-H]- 223.04344 149.1
[M+NH4]+ 242.08454 164.3
[M+K]+ 263.01388 149.9
[M+H-H2O]+ 207.04798 139.2
[M+HCOO]- 269.04892 159.7
[M+CH3COO]- 283.06457 185.6
[M+Na-2H]- 245.02539 149.5
[M]+ 224.05017 145.8
[M]- 224.05127 145.8
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

No patent data available for this compound.