CID 639797

2,2,3-trimethylbutanoic acid

Structural Information

Molecular Formula
C7H14O2
SMILES
CC(C)C(C)(C)C(=O)O
InChI
InChI=1S/C7H14O2/c1-5(2)7(3,4)6(8)9/h5H,1-4H3,(H,8,9)
InChIKey
MLFLWIBXZIPYEI-UHFFFAOYSA-N
Compound name
2,2,3-trimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1078
Patents

130.09938 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 131.10666 127.9
[M+Na]+ 153.08860 134.6
[M-H]- 129.09210 127.1
[M+NH4]+ 148.13320 149.5
[M+K]+ 169.06254 134.9
[M+H-H2O]+ 113.09664 124.4
[M+HCOO]- 175.09758 147.1
[M+CH3COO]- 189.11323 172.5
[M+Na-2H]- 151.07405 132.2
[M]+ 130.09883 128.1
[M]- 130.09993 128.1
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