CID 18623018

4-methyl-2-propylpentanoic acid

Structural Information

Molecular Formula
C9H18O2
SMILES
CCCC(CC(C)C)C(=O)O
InChI
InChI=1S/C9H18O2/c1-4-5-8(9(10)11)6-7(2)3/h7-8H,4-6H2,1-3H3,(H,10,11)
InChIKey
CYNQKJPFHUKKSF-UHFFFAOYSA-N
Compound name
4-methyl-2-propylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

106
Patents

158.13068 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.137956 138.7
[M+Na]+ 181.119898 144.0
[M-H]- 157.123404 137.4
[M+NH4]+ 176.164503 159.0
[M+K]+ 197.093838 143.8
[M+H-H2O]+ 141.127940 134.2
[M+HCOO]- 203.128881 157.8
[M+CH3COO]- 217.144531 179.2
[M+Na-2H]- 179.105346 139.9
[M]+ 158.13013142 139.5
[M]- 158.13122858 139.5
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