CID 377225

Nsc658459

Structural Information

Molecular Formula
C12H20O4S
SMILES
CC1(C2CCC(C1OS(=O)(=O)C)(C=C2)OC)C
InChI
InChI=1S/C12H20O4S/c1-11(2)9-5-7-12(15-3,8-6-9)10(11)16-17(4,13)14/h5,7,9-10H,6,8H2,1-4H3
InChIKey
KCSBUXDDPJMVRA-UHFFFAOYSA-N
Compound name
(1-methoxy-3,3-dimethyl-2-bicyclo[2.2.2]oct-5-enyl) methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.10822 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.11550 159.8
[M+Na]+ 283.09744 166.4
[M-H]- 259.10094 156.5
[M+NH4]+ 278.14204 185.5
[M+K]+ 299.07138 165.3
[M+H-H2O]+ 243.10548 156.7
[M+HCOO]- 305.10642 166.3
[M+CH3COO]- 319.12207 197.3
[M+Na-2H]- 281.08289 172.2
[M]+ 260.10767 169.4
[M]- 260.10877 169.4
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.