CID 22326130

2-cyclobutylpropanedioic acid

Structural Information

Molecular Formula
C7H10O4
SMILES
C1CC(C1)C(C(=O)O)C(=O)O
InChI
InChI=1S/C7H10O4/c8-6(9)5(7(10)11)4-2-1-3-4/h4-5H,1-3H2,(H,8,9)(H,10,11)
InChIKey
FAMILBFBZCRHRZ-UHFFFAOYSA-N
Compound name
2-cyclobutylpropanedioic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

37
Patents

158.0579 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.065176 134.0
[M+Na]+ 181.047118 137.3
[M-H]- 157.050624 134.4
[M+NH4]+ 176.091723 146.1
[M+K]+ 197.021058 140.3
[M+H-H2O]+ 141.055160 123.6
[M+HCOO]- 203.056101 150.8
[M+CH3COO]- 217.071751 175.5
[M+Na-2H]- 179.032566 135.0
[M]+ 158.05735142 139.8
[M]- 158.05844858 139.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe