CID 2771136

4-(1-adamantyl)benzenesulfonyl chloride

Structural Information

Molecular Formula
C16H19ClO2S
SMILES
C1C2CC3CC1CC(C2)(C3)C4=CC=C(C=C4)S(=O)(=O)Cl
InChI
InChI=1S/C16H19ClO2S/c17-20(18,19)15-3-1-14(2-4-15)16-8-11-5-12(9-16)7-13(6-11)10-16/h1-4,11-13H,5-10H2
InChIKey
DHKZBSLGLBVFCO-UHFFFAOYSA-N
Compound name
4-(1-adamantyl)benzenesulfonyl chloride
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

16
Patents

310.07944 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.08672 164.2
[M+Na]+ 333.06866 176.2
[M+NH4]+ 328.11326 177.7
[M+K]+ 349.04260 163.7
[M-H]- 309.07216 164.2
[M+Na-2H]- 331.05411 165.3
[M]+ 310.07889 167.1
[M]- 310.07999 167.1
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