CID 549600

5-methylhex-5-enoic acid

Structural Information

Molecular Formula
C7H12O2
SMILES
CC(=C)CCCC(=O)O
InChI
InChI=1S/C7H12O2/c1-6(2)4-3-5-7(8)9/h1,3-5H2,2H3,(H,8,9)
InChIKey
HCLVGAZUVMWYLF-UHFFFAOYSA-N
Compound name
5-methylhex-5-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

189
Patents

128.08372 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.090996 127.7
[M+Na]+ 151.072938 134.2
[M-H]- 127.076444 126.6
[M+NH4]+ 146.117543 149.1
[M+K]+ 167.046878 133.5
[M+H-H2O]+ 111.080980 123.5
[M+HCOO]- 173.081921 148.5
[M+CH3COO]- 187.097571 171.3
[M+Na-2H]- 149.058386 131.3
[M]+ 128.08317142 127.6
[M]- 128.08426858 127.6
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