CID 357432

Nsc616260

Structural Information

Molecular Formula
C10H16O3S
SMILES
CC1(C2CCC1(C(=O)C2)CS(=O)O)C
InChI
InChI=1S/C10H16O3S/c1-9(2)7-3-4-10(9,6-14(12)13)8(11)5-7/h7H,3-6H2,1-2H3,(H,12,13)
InChIKey
RJKJVBJXQGOMRP-UHFFFAOYSA-N
Compound name
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfinic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

53
Patents

216.08202 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.08930 147.4
[M+Na]+ 239.07124 156.4
[M-H]- 215.07474 149.4
[M+NH4]+ 234.11584 175.1
[M+K]+ 255.04518 154.0
[M+H-H2O]+ 199.07928 146.1
[M+HCOO]- 261.08022 161.5
[M+CH3COO]- 275.09587 182.6
[M+Na-2H]- 237.05669 149.2
[M]+ 216.08147 150.5
[M]- 216.08257 150.5
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.