CID 3025724

2,2-bis(4-ethenoxybutyl)hexanedioic acid

Structural Information

Molecular Formula
C18H30O6
SMILES
C=COCCCCC(CCCCOC=C)(CCCC(=O)O)C(=O)O
InChI
InChI=1S/C18H30O6/c1-3-23-14-7-5-11-18(17(21)22,13-9-10-16(19)20)12-6-8-15-24-4-2/h3-4H,1-2,5-15H2,(H,19,20)(H,21,22)
InChIKey
QNSQZQLPBWNYPX-UHFFFAOYSA-N
Compound name
2,2-bis(4-ethenoxybutyl)hexanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

538
Patents

342.20422 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.21150 184.8
[M+Na]+ 365.19344 186.9
[M-H]- 341.19694 180.3
[M+NH4]+ 360.23804 184.1
[M+K]+ 381.16738 183.9
[M+H-H2O]+ 325.20148 178.6
[M+HCOO]- 387.20242 194.6
[M+CH3COO]- 401.21807 208.5
[M+Na-2H]- 363.17889 183.5
[M]+ 342.20367 191.0
[M]- 342.20477 191.0
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

patents stripe