CID 5912537

Nsc642646

Structural Information

Molecular Formula
C18H14O3
SMILES
C1=CC=C(C=C1)/C=C/C(=O)CC2C3=CC=CC=C3C(=O)O2
InChI
InChI=1S/C18H14O3/c19-14(11-10-13-6-2-1-3-7-13)12-17-15-8-4-5-9-16(15)18(20)21-17/h1-11,17H,12H2/b11-10+
InChIKey
GCADJBKSCWJYIR-ZHACJKMWSA-N
Compound name
3-[(E)-2-oxo-4-phenylbut-3-enyl]-3H-2-benzofuran-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

278.0943 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.10158 163.4
[M+Na]+ 301.08352 171.0
[M-H]- 277.08702 171.6
[M+NH4]+ 296.12812 180.6
[M+K]+ 317.05746 167.2
[M+H-H2O]+ 261.09156 156.5
[M+HCOO]- 323.09250 184.9
[M+CH3COO]- 337.10815 198.2
[M+Na-2H]- 299.06897 166.9
[M]+ 278.09375 164.8
[M]- 278.09485 164.8
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

No patent data available for this compound.