CID 7021469

Dimethyl cyclobutane-1,1-dicarboxylate

Structural Information

Molecular Formula
C8H12O4
SMILES
COC(=O)C1(CCC1)C(=O)OC
InChI
InChI=1S/C8H12O4/c1-11-6(9)8(4-3-5-8)7(10)12-2/h3-5H2,1-2H3
InChIKey
KIFHUHBBUBVJNH-UHFFFAOYSA-N
Compound name
dimethyl cyclobutane-1,1-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

108
Patents

172.07356 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 173.080836 135.3
[M+Na]+ 195.062778 140.6
[M-H]- 171.066284 138.9
[M+NH4]+ 190.107383 150.8
[M+K]+ 211.036718 144.7
[M+H-H2O]+ 155.070820 126.3
[M+HCOO]- 217.071761 156.0
[M+CH3COO]- 231.087411 180.8
[M+Na-2H]- 193.048226 139.7
[M]+ 172.07301142 146.2
[M]- 172.07410858 146.2
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