CID 12527626

57457-02-0

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
1
Annotation Hits

0
References

3
Patents

170.13068 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.13796 137.7
[M+Na]+ 193.11990 148.1
[M-H]- 169.12340 141.2
[M+NH4]+ 188.16450 157.6
[M+K]+ 209.09384 145.9
[M+H-H2O]+ 153.12794 135.2
[M+HCOO]- 215.12888 154.1
[M+CH3COO]- 229.14453 180.6
[M+Na-2H]- 191.10535 143.9
[M]+ 170.13013 139.1
[M]- 170.13123 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