CID 9543054

2,4,6-trioxoheptanoate

Structural Information

Molecular Formula
C7H8O5
SMILES
CC(=O)CC(=O)CC(=O)C(=O)O
InChI
InChI=1S/C7H8O5/c1-4(8)2-5(9)3-6(10)7(11)12/h2-3H2,1H3,(H,11,12)
InChIKey
VAKFRAZWNDUNDE-UHFFFAOYSA-N
Compound name
2,4,6-trioxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8
Patents

172.03717 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.04445 132.0
[M+Na]+ 195.02639 138.6
[M-H]- 171.02989 131.0
[M+NH4]+ 190.07099 151.1
[M+K]+ 211.00033 139.1
[M+H-H2O]+ 155.03443 127.5
[M+HCOO]- 217.03537 152.1
[M+CH3COO]- 231.05102 177.6
[M+Na-2H]- 193.01184 133.4
[M]+ 172.03662 133.7
[M]- 172.03772 133.7
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