CID 57239380

2,2-dimethylcyclobutane-1,3-diol

Structural Information

Molecular Formula
C6H12O2
SMILES
CC1(C(CC1O)O)C
InChI
InChI=1S/C6H12O2/c1-6(2)4(7)3-5(6)8/h4-5,7-8H,3H2,1-2H3
InChIKey
CREZVKNYLKCGGU-UHFFFAOYSA-N
Compound name
2,2-dimethylcyclobutane-1,3-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

59
Patents

116.08373 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.09101 122.6
[M+Na]+ 139.07295 130.0
[M-H]- 115.07645 124.5
[M+NH4]+ 134.11755 139.9
[M+K]+ 155.04689 131.8
[M+H-H2O]+ 99.080990 115.3
[M+HCOO]- 161.08193 142.2
[M+CH3COO]- 175.09758 169.5
[M+Na-2H]- 137.05840 128.3
[M]+ 116.08318 129.9
[M]- 116.08428 129.9
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