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

49
Patents

116.08373 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.091006 122.6
[M+Na]+ 139.072948 130.0
[M-H]- 115.076454 124.5
[M+NH4]+ 134.117553 139.9
[M+K]+ 155.046888 131.8
[M+H-H2O]+ 99.080990 115.3
[M+HCOO]- 161.081931 142.2
[M+CH3COO]- 175.097581 169.5
[M+Na-2H]- 137.058396 128.3
[M]+ 116.08318142 129.9
[M]- 116.08427858 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