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

899
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 127.6
[M+Na]+ 151.07294 133.9
[M-H]- 127.07644 126.6
[M+NH4]+ 146.11754 148.9
[M+K]+ 167.04688 133.6
[M+H-H2O]+ 111.08098 123.5
[M+HCOO]- 173.08192 147.5
[M+CH3COO]- 187.09757 172.2
[M+Na-2H]- 149.05839 129.9
[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

No literature data available for this compound.

Patent stripe

patents stripe