CID 5352450

Butyl (2e)-2-methylbut-2-enoate

Structural Information

Molecular Formula
C9H16O2
SMILES
CCCCOC(=O)/C(=C/C)/C
InChI
InChI=1S/C9H16O2/c1-4-6-7-11-9(10)8(3)5-2/h5H,4,6-7H2,1-3H3/b8-5+
InChIKey
RBGFLIOXJWFKKX-VMPITWQZSA-N
Compound name
butyl (E)-2-methylbut-2-enoate
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

0
References

2789
Patents

156.11504 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.12232 136.4
[M+Na]+ 179.10426 142.8
[M-H]- 155.10776 136.5
[M+NH4]+ 174.14886 157.7
[M+K]+ 195.07820 142.5
[M+H-H2O]+ 139.11230 131.7
[M+HCOO]- 201.11324 158.2
[M+CH3COO]- 215.12889 178.7
[M+Na-2H]- 177.08971 139.5
[M]+ 156.11449 138.9
[M]- 156.11559 138.9
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