CID 21116007

Ns00054429

Structural Information

Molecular Formula
C12H20O2
SMILES
C1C[C@@H]2[C@@H]3C[C@@H]([C@@H](C3)[C@@H]2[C@H]1CO)CO
InChI
InChI=1S/C12H20O2/c13-5-7-1-2-10-8-3-9(6-14)11(4-8)12(7)10/h7-14H,1-6H2/t7-,8-,9-,10-,11-,12-/m1/s1
InChIKey
LDQSOXHNCNMAKA-PAUJSFGCSA-N
Compound name
[(1S,2R,3S,6R,7S,9S)-9-(hydroxymethyl)-3-tricyclo[5.2.1.02,6]decanyl]methanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

196.14633 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 197.153606 149.4
[M+Na]+ 219.135548 155.9
[M-H]- 195.139054 150.5
[M+NH4]+ 214.180153 175.5
[M+K]+ 235.109488 152.2
[M+H-H2O]+ 179.143590 146.7
[M+HCOO]- 241.144531 166.0
[M+CH3COO]- 255.160181 181.7
[M+Na-2H]- 217.120996 148.7
[M]+ 196.14578142 146.7
[M]- 196.14687858 146.7
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.