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]+ 225.057996 144.3
[M+Na]+ 247.039938 153.1
[M-H]- 223.043444 149.1
[M+NH4]+ 242.084543 164.3
[M+K]+ 263.013878 149.9
[M+H-H2O]+ 207.047980 139.2
[M+HCOO]- 269.048921 159.7
[M+CH3COO]- 283.064571 185.6
[M+Na-2H]- 245.025386 149.5
[M]+ 224.05017142 145.8
[M]- 224.05126858 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.