CID 12527626

(1s,3s,4r,6r)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol

Structural Information

Molecular Formula
C10H18O2
SMILES
C[C@@]1(C[C@H]2[C@H](C2(C)C)C[C@H]1O)O
InChI
InChI=1S/C10H18O2/c1-9(2)6-4-8(11)10(3,12)5-7(6)9/h6-8,11-12H,4-5H2,1-3H3/t6-,7+,8-,10+/m1/s1
InChIKey
AHVKNBRJVKCGKJ-JIOCBJNQSA-N
Compound name
(1S,3S,4R,6R)-3,7,7-trimethylbicyclo[4.1.0]heptane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

505
Patents

170.13068 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.137956 137.7
[M+Na]+ 193.119898 148.1
[M-H]- 169.123404 141.2
[M+NH4]+ 188.164503 157.6
[M+K]+ 209.093838 145.9
[M+H-H2O]+ 153.127940 135.2
[M+HCOO]- 215.128881 154.1
[M+CH3COO]- 229.144531 180.6
[M+Na-2H]- 191.105346 143.9
[M]+ 170.13013142 139.1
[M]- 170.13122858 139.1
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