CID 13180982

1,1-dihydroxypropan-2-one

Structural Information

Molecular Formula
C3H6O3
SMILES
CC(=O)C(O)O
InChI
InChI=1S/C3H6O3/c1-2(4)3(5)6/h3,5-6H,1H3
InChIKey
UOQFZGVGGMHGEE-UHFFFAOYSA-N
Compound name
1,1-dihydroxypropan-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

29943
Patents

90.03169 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 91.038966 114.4
[M+Na]+ 113.02091 121.9
[M-H]- 89.024414 112.6
[M+NH4]+ 108.06551 136.6
[M+K]+ 128.99485 122.3
[M+H-H2O]+ 73.028950 110.9
[M+HCOO]- 135.02989 135.1
[M+CH3COO]- 149.04554 159.5
[M+Na-2H]- 111.00636 119.5
[M]+ 90.031141 113.1
[M]- 90.032239 113.1
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