CID 137549901

179073-80-4

Structural Information

Molecular Formula
C5H8O2
SMILES
CC1(CC(=O)C1)O
InChI
InChI=1S/C5H8O2/c1-5(7)2-4(6)3-5/h7H,2-3H2,1H3
InChIKey
RMPZXVXUDJLPPQ-UHFFFAOYSA-N
Compound name
3-hydroxy-3-methylcyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

100.05243 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.05971 115.3
[M+Na]+ 123.04165 122.9
[M-H]- 99.045154 118.5
[M+NH4]+ 118.08625 133.6
[M+K]+ 139.01559 125.3
[M+H-H2O]+ 83.049690 107.8
[M+HCOO]- 145.05063 137.0
[M+CH3COO]- 159.06628 167.1
[M+Na-2H]- 121.02710 122.8
[M]+ 100.05188 123.0
[M]- 100.05298 123.0
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