CID 361224

Nsc624182

Structural Information

Molecular Formula
C23H24Cl2O3S
SMILES
C1C2CC3CC1CC(C2)(C3)OS(=O)C4=C(C(=CC(=C4)Cl)Cl)OCC5=CC=CC=C5
InChI
InChI=1S/C23H24Cl2O3S/c24-19-9-20(25)22(27-14-15-4-2-1-3-5-15)21(10-19)29(26)28-23-11-16-6-17(12-23)8-18(7-16)13-23/h1-5,9-10,16-18H,6-8,11-14H2
InChIKey
GXPPFFRVFBAFCB-UHFFFAOYSA-N
Compound name
1-adamantyl 3,5-dichloro-2-phenylmethoxybenzenesulfinate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

450.08234 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.08962 195.6
[M+Na]+ 473.07156 198.6
[M-H]- 449.07506 195.8
[M+NH4]+ 468.11616 213.0
[M+K]+ 489.04550 193.8
[M+H-H2O]+ 433.07960 188.7
[M+HCOO]- 495.08054 188.8
[M+CH3COO]- 509.09619 201.2
[M+Na-2H]- 471.05701 202.1
[M]+ 450.08179 204.2
[M]- 450.08289 204.2
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.