CID 14089605

1,3-dimethyl bicyclo[1.1.1]pentane-1,3-dicarboxylate

Structural Information

Molecular Formula
C9H12O4
SMILES
COC(=O)C12CC(C1)(C2)C(=O)OC
InChI
InChI=1S/C9H12O4/c1-12-6(10)8-3-9(4-8,5-8)7(11)13-2/h3-5H2,1-2H3
InChIKey
TWMHLEILGHXLSY-UHFFFAOYSA-N
Compound name
dimethyl bicyclo[1.1.1]pentane-1,3-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

102
Patents

184.07356 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.08084 158.0
[M+Na]+ 207.06278 160.9
[M-H]- 183.06628 161.0
[M+NH4]+ 202.10738 163.5
[M+K]+ 223.03672 167.8
[M+H-H2O]+ 167.07082 145.3
[M+HCOO]- 229.07176 169.9
[M+CH3COO]- 243.08741 208.8
[M+Na-2H]- 205.04823 162.8
[M]+ 184.07301 184.8
[M]- 184.07411 184.8
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