CID 14196165

3,3-dimethyl-2-methylidenebutanoic acid

Structural Information

Molecular Formula
C7H12O2
SMILES
CC(C)(C)C(=C)C(=O)O
InChI
InChI=1S/C7H12O2/c1-5(6(8)9)7(2,3)4/h1H2,2-4H3,(H,8,9)
InChIKey
QJVYRYDARHKQAF-UHFFFAOYSA-N
Compound name
3,3-dimethyl-2-methylidenebutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

9129
Patents

128.08372 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 126.3
[M+Na]+ 151.07294 133.5
[M-H]- 127.07644 125.7
[M+NH4]+ 146.11754 148.0
[M+K]+ 167.04688 133.2
[M+H-H2O]+ 111.08098 123.0
[M+HCOO]- 173.08192 145.8
[M+CH3COO]- 187.09757 170.9
[M+Na-2H]- 149.05839 130.8
[M]+ 128.08317 125.8
[M]- 128.08427 125.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.