CID 88451

Isobutyl succinate

Structural Information

Molecular Formula
C8H14O4
SMILES
CC(C)COC(=O)CCC(=O)O
InChI
InChI=1S/C8H14O4/c1-6(2)5-12-8(11)4-3-7(9)10/h6H,3-5H2,1-2H3,(H,9,10)
InChIKey
RGTLSFNPTLNPDZ-UHFFFAOYSA-N
Compound name
4-(2-methylpropoxy)-4-oxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

208
Patents

174.0892 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.096476 138.2
[M+Na]+ 197.078418 144.1
[M-H]- 173.081924 136.9
[M+NH4]+ 192.123023 157.6
[M+K]+ 213.052358 144.5
[M+H-H2O]+ 157.086460 133.4
[M+HCOO]- 219.087401 158.2
[M+CH3COO]- 233.103051 178.6
[M+Na-2H]- 195.063866 140.0
[M]+ 174.08865142 140.7
[M]- 174.08974858 140.7
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