CID 12425324

5-methylhex-4-enoic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

2
References

557
Patents

128.08372 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 128.4
[M+Na]+ 151.07294 137.8
[M+NH4]+ 146.11754 135.4
[M+K]+ 167.04688 133.3
[M-H]- 127.07644 126.6
[M+Na-2H]- 149.05839 130.8
[M]+ 128.08317 128.9
[M]- 128.08427 128.9
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