CID 22726147

Butanedioic acid, 1,4-bis(1,1-dimethylpropyl) ester

Structural Information

Molecular Formula
C14H26O4
SMILES
CCC(C)(C)OC(=O)CCC(=O)OC(C)(C)CC
InChI
InChI=1S/C14H26O4/c1-7-13(3,4)17-11(15)9-10-12(16)18-14(5,6)8-2/h7-10H2,1-6H3
InChIKey
PLXGRQSQSTVVQP-UHFFFAOYSA-N
Compound name
bis(2-methylbutan-2-yl) butanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

314
Patents

258.1831 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.19038 162.5
[M+Na]+ 281.17232 167.6
[M-H]- 257.17582 162.3
[M+NH4]+ 276.21692 179.8
[M+K]+ 297.14626 168.0
[M+H-H2O]+ 241.18036 158.0
[M+HCOO]- 303.18130 180.2
[M+CH3COO]- 317.19695 198.4
[M+Na-2H]- 279.15777 165.2
[M]+ 258.18255 169.0
[M]- 258.18365 169.0
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