CID 12216735

2,4-dimethylpent-4-enoic acid

Structural Information

Molecular Formula
C7H12O2
SMILES
CC(CC(=C)C)C(=O)O
InChI
InChI=1S/C7H12O2/c1-5(2)4-6(3)7(8)9/h6H,1,4H2,2-3H3,(H,8,9)
InChIKey
WQBDUHHOENCMGP-UHFFFAOYSA-N
Compound name
2,4-dimethylpent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

62
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 127.6
[M+Na]+ 151.072938 133.9
[M-H]- 127.076444 126.6
[M+NH4]+ 146.117543 148.9
[M+K]+ 167.046878 133.6
[M+H-H2O]+ 111.080980 123.5
[M+HCOO]- 173.081921 147.5
[M+CH3COO]- 187.097571 172.2
[M+Na-2H]- 149.058386 129.9
[M]+ 128.08317142 126.9
[M]- 128.08426858 126.9
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