CID 68076891

2-(3-oxocyclobutyl)acetic acid

Structural Information

Molecular Formula
C6H8O3
SMILES
C1C(CC1=O)CC(=O)O
InChI
InChI=1S/C6H8O3/c7-5-1-4(2-5)3-6(8)9/h4H,1-3H2,(H,8,9)
InChIKey
KFBADNJELGIOTE-UHFFFAOYSA-N
Compound name
2-(3-oxocyclobutyl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

54
Patents

128.04735 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.05463 121.7
[M+Na]+ 151.03657 127.8
[M-H]- 127.04007 124.2
[M+NH4]+ 146.08117 136.5
[M+K]+ 167.01051 130.3
[M+H-H2O]+ 111.04461 112.2
[M+HCOO]- 173.04555 142.3
[M+CH3COO]- 187.06120 172.4
[M+Na-2H]- 149.02202 126.2
[M]+ 128.04680 129.5
[M]- 128.04790 129.5
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