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

43
Patents

172.07356 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.080836 133.1
[M+Na]+ 195.062778 141.6
[M-H]- 171.066284 131.4
[M+NH4]+ 190.107383 150.6
[M+K]+ 211.036718 140.6
[M+H-H2O]+ 155.070820 122.3
[M+HCOO]- 217.071761 149.7
[M+CH3COO]- 231.087411 185.4
[M+Na-2H]- 193.048226 137.2
[M]+ 172.07301142 131.6
[M]- 172.07410858 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