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

248
Patents

258.1831 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.190376 162.5
[M+Na]+ 281.172318 167.6
[M-H]- 257.175824 162.3
[M+NH4]+ 276.216923 179.8
[M+K]+ 297.146258 168.0
[M+H-H2O]+ 241.180360 158.0
[M+HCOO]- 303.181301 180.2
[M+CH3COO]- 317.196951 198.4
[M+Na-2H]- 279.157766 165.2
[M]+ 258.18255142 169.0
[M]- 258.18364858 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