CID 2733872

Tert-butyl methyl malonate

Structural Information

Molecular Formula
C8H14O4
SMILES
CC(C)(C)OC(=O)CC(=O)OC
InChI
InChI=1S/C8H14O4/c1-8(2,3)12-7(10)5-6(9)11-4/h5H2,1-4H3
InChIKey
XPSYZCWYRWHVCC-UHFFFAOYSA-N
Compound name
3-O-tert-butyl 1-O-methyl propanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1179
Patents

174.0892 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.09648 136.3
[M+Na]+ 197.07842 143.6
[M-H]- 173.08192 137.0
[M+NH4]+ 192.12302 157.0
[M+K]+ 213.05236 144.9
[M+H-H2O]+ 157.08646 132.2
[M+HCOO]- 219.08740 157.5
[M+CH3COO]- 233.10305 179.3
[M+Na-2H]- 195.06387 141.0
[M]+ 174.08865 140.9
[M]- 174.08975 140.9
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