CID 85782230

4-methoxybut-2-ynal

Structural Information

Molecular Formula
C5H6O2
SMILES
COCC#CC=O
InChI
InChI=1S/C5H6O2/c1-7-5-3-2-4-6/h4H,5H2,1H3
InChIKey
LIJTXPHGQSEIGB-UHFFFAOYSA-N
Compound name
4-methoxybut-2-ynal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

98.03678 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 99.044056 114.6
[M+Na]+ 121.02600 125.2
[M-H]- 97.029504 114.9
[M+NH4]+ 116.07060 135.8
[M+K]+ 136.99994 124.4
[M+H-H2O]+ 81.034040 104.7
[M+HCOO]- 143.03498 134.0
[M+CH3COO]- 157.05063 174.2
[M+Na-2H]- 119.01145 121.9
[M]+ 98.036231 111.7
[M]- 98.037329 111.7
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