CID 78900

Vinyl hydrogen adipate

Structural Information

Molecular Formula
C8H12O4
SMILES
C=COC(=O)CCCCC(=O)O
InChI
InChI=1S/C8H12O4/c1-2-12-8(11)6-4-3-5-7(9)10/h2H,1,3-6H2,(H,9,10)
InChIKey
PRQREXSTQVWUGV-UHFFFAOYSA-N
Compound name
6-ethenoxy-6-oxohexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1997
Patents

172.07356 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.080836 136.4
[M+Na]+ 195.062778 142.9
[M-H]- 171.066284 135.1
[M+NH4]+ 190.107383 155.9
[M+K]+ 211.036718 142.2
[M+H-H2O]+ 155.070820 131.7
[M+HCOO]- 217.071761 157.7
[M+CH3COO]- 231.087411 176.8
[M+Na-2H]- 193.048226 139.6
[M]+ 172.07301142 138.9
[M]- 172.07410858 138.9
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