CID 6452288

2-butyloctanedioic acid

Structural Information

Molecular Formula
C12H22O4
SMILES
CCCCC(CCCCCC(=O)O)C(=O)O
InChI
InChI=1S/C12H22O4/c1-2-3-7-10(12(15)16)8-5-4-6-9-11(13)14/h10H,2-9H2,1H3,(H,13,14)(H,15,16)
InChIKey
OWCLRJQYKBAMOL-UHFFFAOYSA-N
Compound name
2-butyloctanedioic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1942
Patents

230.15181 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.15909 157.4
[M+Na]+ 253.14103 161.1
[M-H]- 229.14453 153.9
[M+NH4]+ 248.18563 173.7
[M+K]+ 269.11497 159.6
[M+H-H2O]+ 213.14907 152.0
[M+HCOO]- 275.15001 174.6
[M+CH3COO]- 289.16566 188.7
[M+Na-2H]- 251.12648 156.5
[M]+ 230.15126 159.5
[M]- 230.15236 159.5
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