CID 76382

2,2,4,4-tetramethyl-1,3-cyclobutanediol

Structural Information

Molecular Formula
C8H16O2
SMILES
CC1(C(C(C1O)(C)C)O)C
InChI
InChI=1S/C8H16O2/c1-7(2)5(9)8(3,4)6(7)10/h5-6,9-10H,1-4H3
InChIKey
FQXGHZNSUOHCLO-UHFFFAOYSA-N
Compound name
2,2,4,4-tetramethylcyclobutane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

17272
Patents

144.11504 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.12232 131.0
[M+Na]+ 167.10426 139.2
[M-H]- 143.10776 133.3
[M+NH4]+ 162.14886 149.5
[M+K]+ 183.07820 140.7
[M+H-H2O]+ 127.11230 125.1
[M+HCOO]- 189.11324 149.8
[M+CH3COO]- 203.12889 176.4
[M+Na-2H]- 165.08971 136.1
[M]+ 144.11449 139.7
[M]- 144.11559 139.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe