CID 136395

598-26-5

Structural Information

Molecular Formula
C4H6O
SMILES
CC(=C=O)C
InChI
InChI=1S/C4H6O/c1-4(2)3-5/h1-2H3
InChIKey
VDOKWPVSGXHSNP-UHFFFAOYSA-N
Compound name
2-methylprop-1-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

45
References

44799
Patents

70.04186 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 71.049136 109.3
[M+Na]+ 93.031078 117.8
[M-H]- 69.034584 110.2
[M+NH4]+ 88.075683 134.0
[M+K]+ 109.005018 118.1
[M+H-H2O]+ 53.039120 105.8
[M+HCOO]- 115.040061 133.5
[M+CH3COO]- 129.055711 161.4
[M+Na-2H]- 91.016526 116.5
[M]+ 70.04131142 109.2
[M]- 70.04240858 109.2
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