CID 140065

2,2-dimethyl-4-pentenoic acid

Structural Information

Molecular Formula
C7H12O2
SMILES
CC(C)(CC=C)C(=O)O
InChI
InChI=1S/C7H12O2/c1-4-5-7(2,3)6(8)9/h4H,1,5H2,2-3H3,(H,8,9)
InChIKey
BGUAPYRHJPWVEM-UHFFFAOYSA-N
Compound name
2,2-dimethylpent-4-enoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2816
Patents

128.08372 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 126.7
[M+Na]+ 151.07294 134.0
[M-H]- 127.07644 125.9
[M+NH4]+ 146.11754 148.3
[M+K]+ 167.04688 133.1
[M+H-H2O]+ 111.08098 123.2
[M+HCOO]- 173.08192 147.1
[M+CH3COO]- 187.09757 170.7
[M+Na-2H]- 149.05839 132.3
[M]+ 128.08317 126.9
[M]- 128.08427 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