CID 79420824

4-(prop-2-yn-1-yl)oxane-4-carboxylic acid

Structural Information

Molecular Formula
C9H12O3
SMILES
C#CCC1(CCOCC1)C(=O)O
InChI
InChI=1S/C9H12O3/c1-2-3-9(8(10)11)4-6-12-7-5-9/h1H,3-7H2,(H,10,11)
InChIKey
ANSBZRZMHXIJAV-UHFFFAOYSA-N
Compound name
4-prop-2-ynyloxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

168.07864 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.085916 134.3
[M+Na]+ 191.067858 142.7
[M-H]- 167.071364 135.7
[M+NH4]+ 186.112463 152.4
[M+K]+ 207.041798 140.2
[M+H-H2O]+ 151.075900 124.0
[M+HCOO]- 213.076841 147.2
[M+CH3COO]- 227.092491 182.6
[M+Na-2H]- 189.053306 139.6
[M]+ 168.07809142 126.6
[M]- 168.07918858 126.6
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