CID 11684

2,2-dimethylbutanoic acid

Structural Information

Molecular Formula
C6H12O2
SMILES
CCC(C)(C)C(=O)O
InChI
InChI=1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8)
InChIKey
VUAXHMVRKOTJKP-UHFFFAOYSA-N
Compound name
2,2-dimethylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

37
References

14256
Patents

116.08373 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 117.091006 123.6
[M+Na]+ 139.072948 131.0
[M-H]- 115.076454 123.0
[M+NH4]+ 134.117553 145.8
[M+K]+ 155.046888 131.1
[M+H-H2O]+ 99.080990 120.3
[M+HCOO]- 161.081931 144.1
[M+CH3COO]- 175.097581 168.6
[M+Na-2H]- 137.058396 129.8
[M]+ 116.08318142 124.1
[M]- 116.08427858 124.1
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