CID 14417127

3-methyl-2-methylidenepentanoic acid

Structural Information

Molecular Formula
C7H12O2
SMILES
CCC(C)C(=C)C(=O)O
InChI
InChI=1S/C7H12O2/c1-4-5(2)6(3)7(8)9/h5H,3-4H2,1-2H3,(H,8,9)
InChIKey
NCHQMEOXQMCVJJ-UHFFFAOYSA-N
Compound name
3-methyl-2-methylidenepentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

958
Patents

128.08372 Da
Monoisotopic Mass

2.1
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

No literature data available for this compound.

Patent stripe

patents stripe