CID 1712878

96550-68-4

Structural Information

Molecular Formula
C15H12O3
SMILES
CC(=O)OC1=C(C2=CC=CC=C2C=C1)/C=C/C=O
InChI
InChI=1S/C15H12O3/c1-11(17)18-15-9-8-12-5-2-3-6-13(12)14(15)7-4-10-16/h2-10H,1H3/b7-4+
InChIKey
HRIBAEXLHQETTL-QPJJXVBHSA-N
Compound name
[1-[(E)-3-oxoprop-1-enyl]naphthalen-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

240.07864 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.085916 151.4
[M+Na]+ 263.067858 160.1
[M-H]- 239.071364 156.1
[M+NH4]+ 258.112463 170.2
[M+K]+ 279.041798 156.4
[M+H-H2O]+ 223.075900 144.9
[M+HCOO]- 285.076841 174.1
[M+CH3COO]- 299.092491 192.2
[M+Na-2H]- 261.053306 157.1
[M]+ 240.07809142 154.4
[M]- 240.07918858 154.4
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