CID 638132

Methyl crotonate

Structural Information

Molecular Formula
C5H8O2
SMILES
C/C=C/C(=O)OC
InChI
InChI=1S/C5H8O2/c1-3-4-5(6)7-2/h3-4H,1-2H3/b4-3+
InChIKey
MCVVUJPXSBQTRZ-ONEGZZNKSA-N
Compound name
methyl (E)-but-2-enoate
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

24
References

11467
Patents

100.05243 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 101.05971 117.4
[M+Na]+ 123.04165 125.6
[M-H]- 99.045154 118.2
[M+NH4]+ 118.08625 140.9
[M+K]+ 139.01559 126.0
[M+H-H2O]+ 83.049690 113.5
[M+HCOO]- 145.05063 141.5
[M+CH3COO]- 159.06628 165.7
[M+Na-2H]- 121.02710 124.0
[M]+ 100.05188 119.1
[M]- 100.05298 119.1
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