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]+ 161.080836 133.1
[M+Na]+ 183.062778 137.0
[M-H]- 159.066284 133.8
[M+NH4]+ 178.107383 150.5
[M+K]+ 199.036718 137.8
[M+H-H2O]+ 143.070820 127.9
[M+HCOO]- 205.071761 149.1
[M+CH3COO]- 219.087411 170.3
[M+Na-2H]- 181.048226 136.9
[M]+ 160.07301142 128.6
[M]- 160.07410858 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