CID 12682209

3,4-dimethylpent-3-enoic acid

Structural Information

Molecular Formula
C7H12O2
SMILES
CC(=C(C)CC(=O)O)C
InChI
InChI=1S/C7H12O2/c1-5(2)6(3)4-7(8)9/h4H2,1-3H3,(H,8,9)
InChIKey
ZKWUIDIQNLCNDD-UHFFFAOYSA-N
Compound name
3,4-dimethylpent-3-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

195
Patents

128.08372 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.090996 127.7
[M+Na]+ 151.072938 134.2
[M-H]- 127.076444 126.8
[M+NH4]+ 146.117543 149.2
[M+K]+ 167.046878 133.9
[M+H-H2O]+ 111.080980 123.7
[M+HCOO]- 173.081921 147.7
[M+CH3COO]- 187.097571 171.5
[M+Na-2H]- 149.058386 130.1
[M]+ 128.08317142 127.0
[M]- 128.08426858 127.0
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