CID 5462719

1-methoxy-1,3-butadiene

Structural Information

Molecular Formula
C5H8O
SMILES
CO/C=C/C=C
InChI
InChI=1S/C5H8O/c1-3-4-5-6-2/h3-5H,1H2,2H3/b5-4+
InChIKey
KOCUMXQOUWPSLK-SNAWJCMRSA-N
Compound name
(1E)-1-methoxybuta-1,3-diene
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

1819
Patents

84.05752 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 85.064796 113.7
[M+Na]+ 107.046738 122.1
[M-H]- 83.050244 114.4
[M+NH4]+ 102.091343 137.9
[M+K]+ 123.020678 121.6
[M+H-H2O]+ 67.054780 110.0
[M+HCOO]- 129.055721 138.6
[M+CH3COO]- 143.071371 163.7
[M+Na-2H]- 105.032186 121.7
[M]+ 84.05697142 114.7
[M]- 84.05806858 114.7
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