CID 9801869

2,2-dimethylheptanoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1222
Patents

158.13068 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 159.137956 137.8
[M+Na]+ 181.119898 143.9
[M-H]- 157.123404 136.5
[M+NH4]+ 176.164503 158.3
[M+K]+ 197.093838 143.2
[M+H-H2O]+ 141.127940 133.8
[M+HCOO]- 203.128881 157.3
[M+CH3COO]- 217.144531 177.7
[M+Na-2H]- 179.105346 142.2
[M]+ 158.13013142 139.4
[M]- 158.13122858 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

literature stripe

Patent stripe

patents stripe