CID 49851770

Schembl17485219

Structural Information

Molecular Formula
C10H20O4S
SMILES
C[C@@H]1CC[C@H]([C@@H](C1)OS(=O)(=O)O)C(C)C
InChI
InChI=1S/C10H20O4S/c1-7(2)9-5-4-8(3)6-10(9)14-15(11,12)13/h7-10H,4-6H2,1-3H3,(H,11,12,13)/t8-,9+,10-/m1/s1
InChIKey
YGXQDFHBCKKFGL-KXUCPTDWSA-N
Compound name
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] hydrogen sulfate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

236.10823 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 237.11551 150.7
[M+Na]+ 259.09745 156.1
[M-H]- 235.10095 152.4
[M+NH4]+ 254.14205 168.3
[M+K]+ 275.07139 154.6
[M+H-H2O]+ 219.10549 145.8
[M+HCOO]- 281.10643 162.4
[M+CH3COO]- 295.12208 186.8
[M+Na-2H]- 257.08290 150.7
[M]+ 236.10768 151.2
[M]- 236.10878 151.2
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

patents stripe