CID 102571693

Compound np-020516

Structural Information

Molecular Formula
C13H20O4
SMILES
CCC/C=C/C=C/C(CCC(=O)O)CC(=O)O
InChI
InChI=1S/C13H20O4/c1-2-3-4-5-6-7-11(10-13(16)17)8-9-12(14)15/h4-7,11H,2-3,8-10H2,1H3,(H,14,15)(H,16,17)/b5-4+,7-6+
InChIKey
NNKOXHKCIDFKIK-YTXTXJHMSA-N
Compound name
3-[(1E,3E)-hepta-1,3-dienyl]hexanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.13615 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.143426 159.1
[M+Na]+ 263.125368 163.1
[M-H]- 239.128874 155.5
[M+NH4]+ 258.169973 175.0
[M+K]+ 279.099308 160.1
[M+H-H2O]+ 223.133410 153.7
[M+HCOO]- 285.134351 176.3
[M+CH3COO]- 299.150001 188.7
[M+Na-2H]- 261.110816 157.7
[M]+ 240.13560142 160.0
[M]- 240.13669858 160.0
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.