CID 9942152

3-hydroxyheptan-2-one

Structural Information

Molecular Formula
C7H14O2
SMILES
CCCCC(C(=O)C)O
InChI
InChI=1S/C7H14O2/c1-3-4-5-7(9)6(2)8/h7,9H,3-5H2,1-2H3
InChIKey
CGEJGVJCYONJRA-UHFFFAOYSA-N
Compound name
3-hydroxyheptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

239
Patents

130.09938 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.10666 129.3
[M+Na]+ 153.08860 135.6
[M-H]- 129.09210 128.2
[M+NH4]+ 148.13320 150.8
[M+K]+ 169.06254 135.5
[M+H-H2O]+ 113.09664 125.1
[M+HCOO]- 175.09758 150.0
[M+CH3COO]- 189.11323 172.2
[M+Na-2H]- 151.07405 132.9
[M]+ 130.09883 130.0
[M]- 130.09993 130.0
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