CID 5312327

3-methyloctanoic acid

Structural Information

Molecular Formula
C9H18O2
SMILES
CCCCCC(C)CC(=O)O
InChI
InChI=1S/C9H18O2/c1-3-4-5-6-8(2)7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)
InChIKey
YKSWLQPMYFCNBG-UHFFFAOYSA-N
Compound name
3-methyloctanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

624
Patents

158.13068 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.13796 138.7
[M+Na]+ 181.11990 144.1
[M-H]- 157.12340 137.2
[M+NH4]+ 176.16450 159.0
[M+K]+ 197.09384 143.5
[M+H-H2O]+ 141.12794 134.1
[M+HCOO]- 203.12888 158.7
[M+CH3COO]- 217.14453 178.3
[M+Na-2H]- 179.10535 141.2
[M]+ 158.13013 140.1
[M]- 158.13123 140.1
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