CID 520082

Methyl 5-hexenoate

Structural Information

Molecular Formula
C7H12O2
SMILES
COC(=O)CCCC=C
InChI
InChI=1S/C7H12O2/c1-3-4-5-6-7(8)9-2/h3H,1,4-6H2,2H3
InChIKey
ASKDFGVMJZMYEM-UHFFFAOYSA-N
Compound name
methyl hex-5-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

560
Patents

128.08372 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 129.09100 126.6
[M+Na]+ 151.07294 133.9
[M-H]- 127.07644 127.0
[M+NH4]+ 146.11754 148.9
[M+K]+ 167.04688 133.7
[M+H-H2O]+ 111.08098 122.2
[M+HCOO]- 173.08192 150.1
[M+CH3COO]- 187.09757 172.5
[M+Na-2H]- 149.05839 132.1
[M]+ 128.08317 129.1
[M]- 128.08427 129.1
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