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

112
Patents

158.13068 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.13796 138.7
[M+Na]+ 181.11990 144.0
[M-H]- 157.12340 137.4
[M+NH4]+ 176.16450 159.0
[M+K]+ 197.09384 143.8
[M+H-H2O]+ 141.12794 134.2
[M+HCOO]- 203.12888 157.8
[M+CH3COO]- 217.14453 179.2
[M+Na-2H]- 179.10535 139.9
[M]+ 158.13013 139.5
[M]- 158.13123 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