CID 107491

Einecs 223-680-2

Structural Information

Molecular Formula
C10H18O
SMILES
C[C@@H]1C[C@@H]2[C@@H](C2(C)C)C[C@H]1O
InChI
InChI=1S/C10H18O/c1-6-4-7-8(5-9(6)11)10(7,2)3/h6-9,11H,4-5H2,1-3H3/t6-,7-,8+,9-/m1/s1
InChIKey
WHXOMZVLSNHION-LURQLKTLSA-N
Compound name
(1S,3R,4R,6R)-4,7,7-trimethylbicyclo[4.1.0]heptan-3-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

154.13577 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.14305 134.3
[M+Na]+ 177.12499 144.3
[M-H]- 153.12849 138.9
[M+NH4]+ 172.16959 153.7
[M+K]+ 193.09893 141.9
[M+H-H2O]+ 137.13303 130.4
[M+HCOO]- 199.13397 152.5
[M+CH3COO]- 213.14962 181.3
[M+Na-2H]- 175.11044 139.8
[M]+ 154.13522 135.4
[M]- 154.13632 135.4
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.