CID 71432933

2-((3-ethynyloxetan-3-yl)oxy)acetic acid

Structural Information

Molecular Formula
C7H8O4
SMILES
C#CC1(COC1)OCC(=O)O
InChI
InChI=1S/C7H8O4/c1-2-7(4-10-5-7)11-3-6(8)9/h1H,3-5H2,(H,8,9)
InChIKey
MZKZHZKXFSFKQM-UHFFFAOYSA-N
Compound name
2-(3-ethynyloxetan-3-yl)oxyacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

156.04225 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.04953 122.3
[M+Na]+ 179.03147 130.2
[M-H]- 155.03497 124.4
[M+NH4]+ 174.07607 135.1
[M+K]+ 195.00541 133.7
[M+H-H2O]+ 139.03951 108.4
[M+HCOO]- 201.04045 137.0
[M+CH3COO]- 215.05610 183.8
[M+Na-2H]- 177.01692 129.1
[M]+ 156.04170 126.6
[M]- 156.04280 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