CID 11018869

1-cyclopropyl-butane-1,3-dione

Structural Information

Molecular Formula
C7H10O2
SMILES
CC(=O)CC(=O)C1CC1
InChI
InChI=1S/C7H10O2/c1-5(8)4-7(9)6-2-3-6/h6H,2-4H2,1H3
InChIKey
KLCGMDWRXACELA-UHFFFAOYSA-N
Compound name
1-cyclopropylbutane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

495
Patents

126.06808 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.075356 125.6
[M+Na]+ 149.057298 134.5
[M-H]- 125.060804 130.4
[M+NH4]+ 144.101903 142.8
[M+K]+ 165.031238 133.2
[M+H-H2O]+ 109.065340 120.1
[M+HCOO]- 171.066281 148.4
[M+CH3COO]- 185.081931 176.1
[M+Na-2H]- 147.042746 130.4
[M]+ 126.06753142 128.7
[M]- 126.06862858 128.7
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