CID 2568

1,1-cyclobutanedicarboxylic acid

Structural Information

Molecular Formula
C6H8O4
SMILES
C1CC(C1)(C(=O)O)C(=O)O
InChI
InChI=1S/C6H8O4/c7-4(8)6(5(9)10)2-1-3-6/h1-3H2,(H,7,8)(H,9,10)
InChIKey
CCQPAEQGAVNNIA-UHFFFAOYSA-N
Compound name
cyclobutane-1,1-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

13824
References

32364
Patents

144.04225 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.04953 129.5
[M+Na]+ 167.03147 134.6
[M-H]- 143.03497 130.5
[M+NH4]+ 162.07607 144.4
[M+K]+ 183.00541 137.3
[M+H-H2O]+ 127.03951 121.0
[M+HCOO]- 189.04045 147.7
[M+CH3COO]- 203.05610 171.3
[M+Na-2H]- 165.01692 133.6
[M]+ 144.04170 136.0
[M]- 144.04280 136.0
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