CID 6553875

22422-34-0

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

C[C@]1([C@@H]2C[C@@H](C2(C)C)C[C@@H]1O)O

InChI

InChI=1S/C10H18O2/c1-9(2)6-4-7(9)10(3,12)8(11)5-6/h6-8,11-12H,4-5H2,1-3H3/t6-,7-,8+,10-/m1/s1

InChIKey

MOILFCKRQFQVFS-BDNRQGISSA-N

Compound name

(1R,2R,3S,5R)-2,6,6-trimethylbicyclo[3.1.1]heptane-2,3-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 2399
Patents: 170.13068 Da
Monoisotopic Mass: 1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	171.13796	152.3
[M+Na]+	193.11990	159.1
[M-H]-	169.12340	149.8
[M+NH4]+	188.16450	173.6
[M+K]+	209.09384	159.1
[M+H-H2O]+	153.12794	145.9
[M+HCOO]-	215.12888	162.6
[M+CH3COO]-	229.14453	184.8
[M+Na-2H]-	191.10535	160.9
[M]+	170.13013	162.9
[M]-	170.13123	162.9

Literature stripe

literature stripe

Patent stripe

patents stripe