CID 10725352

3z-hepten-2,5-dione

Structural Information

Molecular Formula
C7H10O2
SMILES
CCC(=O)/C=C\C(=O)C
InChI
InChI=1S/C7H10O2/c1-3-7(9)5-4-6(2)8/h4-5H,3H2,1-2H3/b5-4-
InChIKey
YTVSAHBJOWKZHT-PLNGDYQASA-N
Compound name
(Z)-hept-3-ene-2,5-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

126.06808 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 127.07536 125.0
[M+Na]+ 149.05730 132.4
[M-H]- 125.06080 125.5
[M+NH4]+ 144.10190 147.2
[M+K]+ 165.03124 132.0
[M+H-H2O]+ 109.06534 120.8
[M+HCOO]- 171.06628 147.7
[M+CH3COO]- 185.08193 172.4
[M+Na-2H]- 147.04275 129.3
[M]+ 126.06753 126.1
[M]- 126.06863 126.1
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