CID 77078488

1415800-32-6

Structural Information

Molecular Formula
C12H20O6
SMILES
C#CCOCCOCCOCCOCCC(=O)O
InChI
InChI=1S/C12H20O6/c1-2-4-15-6-8-17-10-11-18-9-7-16-5-3-12(13)14/h1H,3-11H2,(H,13,14)
InChIKey
WMBXAUWIPBFEOK-UHFFFAOYSA-N
Compound name
3-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

74
Patents

260.12598 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.133256 151.8
[M+Na]+ 283.115198 158.4
[M-H]- 259.118704 149.3
[M+NH4]+ 278.159803 165.9
[M+K]+ 299.089138 157.7
[M+H-H2O]+ 243.123240 139.9
[M+HCOO]- 305.124181 167.7
[M+CH3COO]- 319.139831 199.7
[M+Na-2H]- 281.100646 154.3
[M]+ 260.12543142 154.2
[M]- 260.12652858 154.2
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