CID 521300

1-hydroxybutan-2-one

Structural Information

Molecular Formula
C4H8O2
SMILES
CCC(=O)CO
InChI
InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3
InChIKey
GFAZHVHNLUBROE-UHFFFAOYSA-N
Compound name
1-hydroxybutan-2-one
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

14
References

15209
Patents

88.05243 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 89.059706 115.1
[M+Na]+ 111.04165 122.8
[M-H]- 87.045154 114.4
[M+NH4]+ 106.08625 138.2
[M+K]+ 127.01559 123.0
[M+H-H2O]+ 71.049690 111.3
[M+HCOO]- 133.05063 137.7
[M+CH3COO]- 147.06628 162.3
[M+Na-2H]- 109.02710 121.5
[M]+ 88.051881 115.2
[M]- 88.052979 115.2
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