CID 14455

2,2-dimethylpentanoic acid

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

4
References

4159
Patents

130.09938 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.10666 128.6
[M+Na]+ 153.08860 137.9
[M+NH4]+ 148.13320 135.7
[M+K]+ 169.06254 134.0
[M-H]- 129.09210 126.6
[M+Na-2H]- 151.07405 131.4
[M]+ 130.09883 129.1
[M]- 130.09993 129.1
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