CID 54593845

2-hydroxy-2-(oxan-4-yl)acetic acid

Structural Information

Molecular Formula
C7H12O4
SMILES
C1COCCC1C(C(=O)O)O
InChI
InChI=1S/C7H12O4/c8-6(7(9)10)5-1-3-11-4-2-5/h5-6,8H,1-4H2,(H,9,10)
InChIKey
UWIRTUFUYGPILS-UHFFFAOYSA-N
Compound name
2-hydroxy-2-(oxan-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

160.07356 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.08084 133.1
[M+Na]+ 183.06278 137.0
[M-H]- 159.06628 133.8
[M+NH4]+ 178.10738 150.5
[M+K]+ 199.03672 137.8
[M+H-H2O]+ 143.07082 127.9
[M+HCOO]- 205.07176 149.1
[M+CH3COO]- 219.08741 170.3
[M+Na-2H]- 181.04823 136.9
[M]+ 160.07301 128.6
[M]- 160.07411 128.6
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