CID 3045043

2,3-dipropylhexanoic acid

Structural Information

Molecular Formula
C12H24O2
SMILES
CCCC(CCC)C(CCC)C(=O)O
InChI
InChI=1S/C12H24O2/c1-4-7-10(8-5-2)11(9-6-3)12(13)14/h10-11H,4-9H2,1-3H3,(H,13,14)
InChIKey
CVQAPUYJIOHANV-UHFFFAOYSA-N
Compound name
2,3-dipropylhexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.17763 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.184906 152.8
[M+Na]+ 223.166848 156.8
[M-H]- 199.170354 150.9
[M+NH4]+ 218.211453 171.4
[M+K]+ 239.140788 155.8
[M+H-H2O]+ 183.174890 147.7
[M+HCOO]- 245.175831 170.8
[M+CH3COO]- 259.191481 188.2
[M+Na-2H]- 221.152296 152.4
[M]+ 200.17708142 154.7
[M]- 200.17817858 154.7
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

No patent data available for this compound.