CID 44558862

5,5-dimethylheptanoic acid

Structural Information

Molecular Formula
C9H18O2
SMILES
CCC(C)(C)CCCC(=O)O
InChI
InChI=1S/C9H18O2/c1-4-9(2,3)7-5-6-8(10)11/h4-7H2,1-3H3,(H,10,11)
InChIKey
KJJOTMPRIAEKNN-UHFFFAOYSA-N
Compound name
5,5-dimethylheptanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

272
Patents

158.13068 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.13796 137.8
[M+Na]+ 181.11990 143.9
[M-H]- 157.12340 136.5
[M+NH4]+ 176.16450 158.3
[M+K]+ 197.09384 143.2
[M+H-H2O]+ 141.12794 133.8
[M+HCOO]- 203.12888 157.3
[M+CH3COO]- 217.14453 177.7
[M+Na-2H]- 179.10535 142.2
[M]+ 158.13013 139.4
[M]- 158.13123 139.4
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