CID 19874101

1-cyclopropyl-4-methoxybutane-1,3-dione

Structural Information

Molecular Formula
C8H12O3
SMILES
COCC(=O)CC(=O)C1CC1
InChI
InChI=1S/C8H12O3/c1-11-5-7(9)4-8(10)6-2-3-6/h6H,2-5H2,1H3
InChIKey
RTGNWSGDQHXYTG-UHFFFAOYSA-N
Compound name
1-cyclopropyl-4-methoxybutane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

156.07864 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 157.085916 133.6
[M+Na]+ 179.067858 142.1
[M-H]- 155.071364 138.2
[M+NH4]+ 174.112463 149.6
[M+K]+ 195.041798 140.8
[M+H-H2O]+ 139.075900 127.8
[M+HCOO]- 201.076841 156.2
[M+CH3COO]- 215.092491 180.9
[M+Na-2H]- 177.053306 137.8
[M]+ 156.07809142 138.5
[M]- 156.07918858 138.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe