CID 5845225

461676-40-4

Structural Information

Molecular Formula
C14H14O2
SMILES
CC(=O)/C=C/C1=CC=C(C=C1)/C=C/C(=O)C
InChI
InChI=1S/C14H14O2/c1-11(15)3-5-13-7-9-14(10-8-13)6-4-12(2)16/h3-10H,1-2H3/b5-3+,6-4+
InChIKey
HMMREUHYFATSFZ-GGWOSOGESA-N
Compound name
(E)-4-[4-[(E)-3-oxobut-1-enyl]phenyl]but-3-en-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

214.09938 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.10666 147.6
[M+Na]+ 237.08860 154.6
[M-H]- 213.09210 151.0
[M+NH4]+ 232.13320 166.3
[M+K]+ 253.06254 151.1
[M+H-H2O]+ 197.09664 141.6
[M+HCOO]- 259.09758 169.8
[M+CH3COO]- 273.11323 188.4
[M+Na-2H]- 235.07405 150.1
[M]+ 214.09883 148.4
[M]- 214.09993 148.4
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