CID 5312796

6,7-dihydroxy-4-oxo-2-heptenoic acid

Structural Information

Molecular Formula
C7H10O5
SMILES
C(C(CO)O)C(=O)/C=C/C(=O)O
InChI
InChI=1S/C7H10O5/c8-4-6(10)3-5(9)1-2-7(11)12/h1-2,6,8,10H,3-4H2,(H,11,12)/b2-1+
InChIKey
HBKNKDDAXCBQRH-OWOJBTEDSA-N
Compound name
(E)-6,7-dihydroxy-4-oxohept-2-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

174.05283 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.06011 136.2
[M+Na]+ 197.04205 141.8
[M-H]- 173.04555 132.2
[M+NH4]+ 192.08665 153.9
[M+K]+ 213.01599 140.6
[M+H-H2O]+ 157.05009 131.7
[M+HCOO]- 219.05103 153.9
[M+CH3COO]- 233.06668 171.9
[M+Na-2H]- 195.02750 137.4
[M]+ 174.05228 135.2
[M]- 174.05338 135.2
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

No patent data available for this compound.