CID 245422

31961-02-1

Structural Information

Molecular Formula
C7H12O5
SMILES
COCCOC(=O)CCC(=O)O
InChI
InChI=1S/C7H12O5/c1-11-4-5-12-7(10)3-2-6(8)9/h2-5H2,1H3,(H,8,9)
InChIKey
CKCOHXVHUGFEHI-UHFFFAOYSA-N
Compound name
4-(2-methoxyethoxy)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

88
Patents

176.06847 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 177.075746 135.9
[M+Na]+ 199.057688 142.3
[M-H]- 175.061194 134.6
[M+NH4]+ 194.102293 155.2
[M+K]+ 215.031628 143.0
[M+H-H2O]+ 159.065730 130.9
[M+HCOO]- 221.066671 157.5
[M+CH3COO]- 235.082321 176.8
[M+Na-2H]- 197.043136 139.5
[M]+ 176.06792142 140.1
[M]- 176.06901858 140.1
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