CID 13800369

4-methylheptanoic acid

Structural Information

Molecular Formula
C8H16O2
SMILES
CCCC(C)CCC(=O)O
InChI
InChI=1S/C8H16O2/c1-3-4-7(2)5-6-8(9)10/h7H,3-6H2,1-2H3,(H,9,10)
InChIKey
LXHFVSWWDNNDPW-UHFFFAOYSA-N
Compound name
4-methylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

1002
Patents

144.11504 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 145.12232 134.0
[M+Na]+ 167.10426 139.9
[M-H]- 143.10776 132.7
[M+NH4]+ 162.14886 154.9
[M+K]+ 183.07820 139.5
[M+H-H2O]+ 127.11230 129.6
[M+HCOO]- 189.11324 154.4
[M+CH3COO]- 203.12889 175.3
[M+Na-2H]- 165.08971 137.0
[M]+ 144.11449 135.1
[M]- 144.11559 135.1
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