CID 226113

3,4-dimethylpentanoic acid

Structural Information

Molecular Formula
C7H14O2
SMILES
CC(C)C(C)CC(=O)O
InChI
InChI=1S/C7H14O2/c1-5(2)6(3)4-7(8)9/h5-6H,4H2,1-3H3,(H,8,9)
InChIKey
GETAKGOKCSRVLZ-UHFFFAOYSA-N
Compound name
3,4-dimethylpentanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

834
Patents

130.09938 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.106656 129.3
[M+Na]+ 153.088598 135.3
[M-H]- 129.092104 128.3
[M+NH4]+ 148.133203 150.6
[M+K]+ 169.062538 135.7
[M+H-H2O]+ 113.096640 125.1
[M+HCOO]- 175.097581 149.0
[M+CH3COO]- 189.113231 173.2
[M+Na-2H]- 151.074046 131.6
[M]+ 130.09883142 129.3
[M]- 130.09992858 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