CID 88878522

1859379-85-3

Structural Information

Molecular Formula
C8H12O4
SMILES
C#CCOCCOCCC(=O)O
InChI
InChI=1S/C8H12O4/c1-2-4-11-6-7-12-5-3-8(9)10/h1H,3-7H2,(H,9,10)
InChIKey
NNWHATPXNWOQKD-UHFFFAOYSA-N
Compound name
3-(2-prop-2-ynoxyethoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

35
Patents

172.07356 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.08084 133.1
[M+Na]+ 195.06278 141.6
[M-H]- 171.06628 131.4
[M+NH4]+ 190.10738 150.6
[M+K]+ 211.03672 140.6
[M+H-H2O]+ 155.07082 122.3
[M+HCOO]- 217.07176 149.7
[M+CH3COO]- 231.08741 185.4
[M+Na-2H]- 193.04823 137.2
[M]+ 172.07301 131.6
[M]- 172.07411 131.6
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