CID 5469020

Nsc681848

Structural Information

Molecular Formula
C14H12O5
SMILES
C/C=C(\C)/C(=O)C1=C(C=C(C2=C1OC(=O)C=C2)O)O
InChI
InChI=1S/C14H12O5/c1-3-7(2)13(18)12-10(16)6-9(15)8-4-5-11(17)19-14(8)12/h3-6,15-16H,1-2H3/b7-3+
InChIKey
YBTNTVKRYYNDFA-XVNBXDOJSA-N
Compound name
5,7-dihydroxy-8-[(E)-2-methylbut-2-enoyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.06848 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.075756 153.4
[M+Na]+ 283.057698 163.0
[M-H]- 259.061204 157.0
[M+NH4]+ 278.102303 169.1
[M+K]+ 299.031638 160.7
[M+H-H2O]+ 243.065740 147.7
[M+HCOO]- 305.066681 171.8
[M+CH3COO]- 319.082331 193.2
[M+Na-2H]- 281.043146 157.2
[M]+ 260.06793142 156.3
[M]- 260.06902858 156.3
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.