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
2
Annotation Hits

0
References

68
Patents

154.13577 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 155.143046 134.3
[M+Na]+ 177.124988 144.3
[M-H]- 153.128494 138.9
[M+NH4]+ 172.169593 153.7
[M+K]+ 193.098928 141.9
[M+H-H2O]+ 137.133030 130.4
[M+HCOO]- 199.133971 152.5
[M+CH3COO]- 213.149621 181.3
[M+Na-2H]- 175.110436 139.8
[M]+ 154.13522142 135.4
[M]- 154.13631858 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

patents stripe