CID 5282645

3,3-dimethylpentanoic acid

Structural Information

Molecular Formula
C7H14O2
SMILES
CCC(C)(C)CC(=O)O
InChI
InChI=1S/C7H14O2/c1-4-7(2,3)5-6(8)9/h4-5H2,1-3H3,(H,8,9)
InChIKey
UPURPFNAFBQPON-UHFFFAOYSA-N
Compound name
3,3-dimethylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1618
Patents

130.09938 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.106656 128.4
[M+Na]+ 153.088598 135.3
[M-H]- 129.092104 127.5
[M+NH4]+ 148.133203 150.0
[M+K]+ 169.062538 135.1
[M+H-H2O]+ 113.096640 124.8
[M+HCOO]- 175.097581 148.5
[M+CH3COO]- 189.113231 171.7
[M+Na-2H]- 151.074046 133.9
[M]+ 130.09883142 129.2
[M]- 130.09992858 129.2
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