CID 54138115

2-(2,6-dioxooxan-4-yl)acetic acid

Structural Information

Molecular Formula
C7H8O5
SMILES
C1C(CC(=O)OC1=O)CC(=O)O
InChI
InChI=1S/C7H8O5/c8-5(9)1-4-2-6(10)12-7(11)3-4/h4H,1-3H2,(H,8,9)
InChIKey
NZDOCJDBCZVIDQ-UHFFFAOYSA-N
Compound name
2-(2,6-dioxooxan-4-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

60
Patents

172.03717 Da
Monoisotopic Mass

-0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.044446 130.2
[M+Na]+ 195.026388 137.3
[M-H]- 171.029894 133.1
[M+NH4]+ 190.070993 148.4
[M+K]+ 211.000328 137.8
[M+H-H2O]+ 155.034430 125.2
[M+HCOO]- 217.035371 149.4
[M+CH3COO]- 231.051021 174.8
[M+Na-2H]- 193.011836 134.8
[M]+ 172.03662142 129.2
[M]- 172.03771858 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