CID 361214

Nsc624174

Structural Information

Molecular Formula
C18H24O2S
SMILES
CC1=CC=C(C=C1)S(=O)OCC23CC4CC(C2)CC(C4)C3
InChI
InChI=1S/C18H24O2S/c1-13-2-4-17(5-3-13)21(19)20-12-18-9-14-6-15(10-18)8-16(7-14)11-18/h2-5,14-16H,6-12H2,1H3
InChIKey
CBKSEGHZRUEILH-UHFFFAOYSA-N
Compound name
1-adamantylmethyl 4-methylbenzenesulfinate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

304.1497 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.15698 168.1
[M+Na]+ 327.13892 169.4
[M-H]- 303.14242 165.6
[M+NH4]+ 322.18352 190.1
[M+K]+ 343.11286 166.1
[M+H-H2O]+ 287.14696 160.9
[M+HCOO]- 349.14790 169.7
[M+CH3COO]- 363.16355 175.3
[M+Na-2H]- 325.12437 176.4
[M]+ 304.14915 171.8
[M]- 304.15025 171.8
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.