CID 5280801

2-hydroxyhepta-2,4-dienedioate

Structural Information

Molecular Formula
C7H8O5
SMILES
C(/C=C/C=C(/C(=O)O)\O)C(=O)O
InChI
InChI=1S/C7H8O5/c8-5(7(11)12)3-1-2-4-6(9)10/h1-3,8H,4H2,(H,9,10)(H,11,12)/b2-1+,5-3-
InChIKey
ZBCBETMBSDTINL-WFTYEQLWSA-N
Compound name
(2Z,4E)-2-hydroxyhepta-2,4-dienedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

32
Patents

172.03717 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.04445 134.9
[M+Na]+ 195.02639 140.9
[M-H]- 171.02989 130.9
[M+NH4]+ 190.07099 152.7
[M+K]+ 211.00033 139.0
[M+H-H2O]+ 155.03443 130.5
[M+HCOO]- 217.03537 152.8
[M+CH3COO]- 231.05102 170.3
[M+Na-2H]- 193.01184 136.1
[M]+ 172.03662 133.1
[M]- 172.03772 133.1
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