CID 118383

Ethyl hydrogen heptane-1,7-dioate

Structural Information

Molecular Formula
C9H16O4
SMILES
CCOC(=O)CCCCCC(=O)O
InChI
InChI=1S/C9H16O4/c1-2-13-9(12)7-5-3-4-6-8(10)11/h2-7H2,1H3,(H,10,11)
InChIKey
NQYXFXWKKYGBNL-UHFFFAOYSA-N
Compound name
7-ethoxy-7-oxoheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

295
Patents

188.10486 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.11214 142.8
[M+Na]+ 211.09408 148.5
[M-H]- 187.09758 141.3
[M+NH4]+ 206.13868 161.7
[M+K]+ 227.06802 148.2
[M+H-H2O]+ 171.10212 137.7
[M+HCOO]- 233.10306 163.5
[M+CH3COO]- 247.11871 180.7
[M+Na-2H]- 209.07953 145.3
[M]+ 188.10431 146.3
[M]- 188.10541 146.3
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