CID 45480375

183616-18-4

Structural Information

Molecular Formula
C5H8O2
SMILES
C1C(CC1=O)CO
InChI
InChI=1S/C5H8O2/c6-3-4-1-5(7)2-4/h4,6H,1-3H2
InChIKey
NPBDXRSQLIOUGJ-UHFFFAOYSA-N
Compound name
3-(hydroxymethyl)cyclobutan-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

155
Patents

100.05243 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.059706 114.1
[M+Na]+ 123.041648 120.8
[M-H]- 99.045154 116.7
[M+NH4]+ 118.086253 130.3
[M+K]+ 139.015588 123.2
[M+H-H2O]+ 83.049690 105.1
[M+HCOO]- 145.050631 135.7
[M+CH3COO]- 159.066281 167.5
[M+Na-2H]- 121.027096 120.5
[M]+ 100.05188142 121.5
[M]- 100.05297858 121.5
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