CID 69

Cis,cis-2-hydroxy-6-oxohept-2,4-dienoate

Structural Information

Molecular Formula
C7H8O4
SMILES
CC(=O)C=CC=C(C(=O)O)O
InChI
InChI=1S/C7H8O4/c1-5(8)3-2-4-6(9)7(10)11/h2-4,9H,1H3,(H,10,11)
InChIKey
HVZGWILTESYJSP-UHFFFAOYSA-N
Compound name
2-hydroxy-6-oxohepta-2,4-dienoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

25
Patents

156.04225 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.04953 131.4
[M+Na]+ 179.03147 137.9
[M-H]- 155.03497 129.0
[M+NH4]+ 174.07607 150.7
[M+K]+ 195.00541 136.4
[M+H-H2O]+ 139.03951 127.2
[M+HCOO]- 201.04045 150.6
[M+CH3COO]- 215.05610 170.6
[M+Na-2H]- 177.01692 133.2
[M]+ 156.04170 130.1
[M]- 156.04280 130.1
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