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

1757
Patents

230.15181 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.159086 157.4
[M+Na]+ 253.141028 161.1
[M-H]- 229.144534 153.9
[M+NH4]+ 248.185633 173.7
[M+K]+ 269.114968 159.6
[M+H-H2O]+ 213.149070 152.0
[M+HCOO]- 275.150011 174.6
[M+CH3COO]- 289.165661 188.7
[M+Na-2H]- 251.126476 156.5
[M]+ 230.15126142 159.5
[M]- 230.15235858 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