CID 62395817

2-(4-hydroxyoxan-4-yl)acetic acid

Structural Information

Molecular Formula
C7H12O4
SMILES
C1COCCC1(CC(=O)O)O
InChI
InChI=1S/C7H12O4/c8-6(9)5-7(10)1-3-11-4-2-7/h10H,1-5H2,(H,8,9)
InChIKey
MYDOETMBFGJORC-UHFFFAOYSA-N
Compound name
2-(4-hydroxyoxan-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
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 132.6
[M+Na]+ 183.062778 137.8
[M-H]- 159.066284 133.6
[M+NH4]+ 178.107383 152.2
[M+K]+ 199.036718 138.3
[M+H-H2O]+ 143.070820 128.3
[M+HCOO]- 205.071761 149.6
[M+CH3COO]- 219.087411 168.9
[M+Na-2H]- 181.048226 139.0
[M]+ 160.07301142 129.2
[M]- 160.07410858 129.2
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