CID 12500500

3-methoxybutan-2-one

Structural Information

Molecular Formula
C5H10O2
SMILES
CC(C(=O)C)OC
InChI
InChI=1S/C5H10O2/c1-4(6)5(2)7-3/h5H,1-3H3
InChIKey
DLPGPGQJLPODMY-UHFFFAOYSA-N
Compound name
3-methoxybutan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

599
Patents

102.06808 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 103.075356 118.8
[M+Na]+ 125.057298 126.3
[M-H]- 101.060804 119.5
[M+NH4]+ 120.101903 142.1
[M+K]+ 141.031238 127.7
[M+H-H2O]+ 85.065340 114.8
[M+HCOO]- 147.066281 141.7
[M+CH3COO]- 161.081931 168.9
[M+Na-2H]- 123.042746 124.1
[M]+ 102.06753142 120.6
[M]- 102.06862858 120.6
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