CID 33970

2-butyloctanoic acid

Structural Information

Molecular Formula
C12H24O2
SMILES
CCCCCCC(CCCC)C(=O)O
InChI
InChI=1S/C12H24O2/c1-3-5-7-8-10-11(12(13)14)9-6-4-2/h11H,3-10H2,1-2H3,(H,13,14)
InChIKey
OARDBPIZDHVTCK-UHFFFAOYSA-N
Compound name
2-butyloctanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

1
References

5620
Patents

200.17763 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.184906 152.7
[M+Na]+ 223.166848 156.8
[M-H]- 199.170354 150.6
[M+NH4]+ 218.211453 171.3
[M+K]+ 239.140788 155.4
[M+H-H2O]+ 183.174890 147.4
[M+HCOO]- 245.175831 171.7
[M+CH3COO]- 259.191481 187.3
[M+Na-2H]- 221.152296 153.5
[M]+ 200.17708142 155.2
[M]- 200.17817858 155.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe