CID 17900086

193022-99-0

Structural Information

Molecular Formula
C7H12O4
SMILES
C1COCCC1(CO)C(=O)O
InChI
InChI=1S/C7H12O4/c8-5-7(6(9)10)1-3-11-4-2-7/h8H,1-5H2,(H,9,10)
InChIKey
DJYUEJBTYMHEGJ-UHFFFAOYSA-N
Compound name
4-(hydroxymethyl)oxane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

70
Patents

160.07356 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 161.08084 132.6
[M+Na]+ 183.06278 137.8
[M-H]- 159.06628 133.6
[M+NH4]+ 178.10738 152.2
[M+K]+ 199.03672 138.3
[M+H-H2O]+ 143.07082 128.3
[M+HCOO]- 205.07176 149.6
[M+CH3COO]- 219.08741 168.9
[M+Na-2H]- 181.04823 139.0
[M]+ 160.07301 129.2
[M]- 160.07411 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