CID 5321539

Suberenone

Structural Information

Molecular Formula
C14H12O4
SMILES
CC(=O)/C=C/C1=C(C=C2C(=C1)C=CC(=O)O2)OC
InChI
InChI=1S/C14H12O4/c1-9(15)3-4-10-7-11-5-6-14(16)18-13(11)8-12(10)17-2/h3-8H,1-2H3/b4-3+
InChIKey
GSVYFPMXLIFUDJ-ONEGZZNKSA-N
Compound name
7-methoxy-6-[(E)-3-oxobut-1-enyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

244.07356 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 245.08084 149.7
[M+Na]+ 267.06278 159.7
[M-H]- 243.06628 155.6
[M+NH4]+ 262.10738 167.3
[M+K]+ 283.03672 157.9
[M+H-H2O]+ 227.07082 143.3
[M+HCOO]- 289.07176 172.0
[M+CH3COO]- 303.08741 193.4
[M+Na-2H]- 265.04823 156.2
[M]+ 244.07301 155.0
[M]- 244.07411 155.0
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