CID 380693

Nsc666397

Structural Information

Molecular Formula
C16H18O3S2
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2C3C=CC2C4C3CSC4
InChI
InChI=1S/C16H18O3S2/c1-10-2-4-11(5-3-10)21(17,18)19-16-12-6-7-13(16)15-9-20-8-14(12)15/h2-7,12-16H,8-9H2,1H3
InChIKey
WXNARZYVQVIIGS-UHFFFAOYSA-N
Compound name
4-thiatricyclo[5.2.1.02,6]dec-8-en-10-yl 4-methylbenzenesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

322.06973 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 323.07701 178.6
[M+Na]+ 345.05895 188.8
[M-H]- 321.06245 186.5
[M+NH4]+ 340.10355 202.4
[M+K]+ 361.03289 185.4
[M+H-H2O]+ 305.06699 177.4
[M+HCOO]- 367.06793 189.7
[M+CH3COO]- 381.08358 190.8
[M+Na-2H]- 343.04440 177.7
[M]+ 322.06918 185.1
[M]- 322.07028 185.1
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.