CID 236066

2,5-diallylhexanedioic acid

Structural Information

Molecular Formula
C12H18O4
SMILES
C=CCC(CCC(CC=C)C(=O)O)C(=O)O
InChI
InChI=1S/C12H18O4/c1-3-5-9(11(13)14)7-8-10(6-4-2)12(15)16/h3-4,9-10H,1-2,5-8H2,(H,13,14)(H,15,16)
InChIKey
KZTBFOMSRKKQIK-UHFFFAOYSA-N
Compound name
2,5-bis(prop-2-enyl)hexanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

226.12051 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.12779 153.9
[M+Na]+ 249.10973 158.0
[M-H]- 225.11323 150.6
[M+NH4]+ 244.15433 170.2
[M+K]+ 265.08367 155.8
[M+H-H2O]+ 209.11777 148.9
[M+HCOO]- 271.11871 170.5
[M+CH3COO]- 285.13436 188.0
[M+Na-2H]- 247.09518 151.9
[M]+ 226.11996 154.0
[M]- 226.12106 154.0
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.