CID 14237

4,4-dimethylpentanoic acid

Structural Information

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

2D Structure

compound 2d structure
3
Annotation Hits

2
References

4100
Patents

130.09938 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.10666 128.5
[M+Na]+ 153.08860 135.6
[M-H]- 129.09210 127.8
[M+NH4]+ 148.13320 150.3
[M+K]+ 169.06254 135.4
[M+H-H2O]+ 113.09664 125.0
[M+HCOO]- 175.09758 148.7
[M+CH3COO]- 189.11323 171.0
[M+Na-2H]- 151.07405 134.1
[M]+ 130.09883 129.3
[M]- 130.09993 129.3
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