CID 6437918

Melilotic anhydride

Structural Information

Molecular Formula
C18H14O5
SMILES
C1=CC=C(C(=C1)/C=C/C(=O)OC(=O)/C=C/C2=CC=CC=C2O)O
InChI
InChI=1S/C18H14O5/c19-15-7-3-1-5-13(15)9-11-17(21)23-18(22)12-10-14-6-2-4-8-16(14)20/h1-12,19-20H/b11-9+,12-10+
InChIKey
RRNUBUJUSVRJSQ-WGDLNXRISA-N
Compound name
[(E)-3-(2-hydroxyphenyl)prop-2-enoyl] (E)-3-(2-hydroxyphenyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

310.08414 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.09142 170.5
[M+Na]+ 333.07336 176.8
[M-H]- 309.07686 174.5
[M+NH4]+ 328.11796 183.4
[M+K]+ 349.04730 172.0
[M+H-H2O]+ 293.08140 162.9
[M+HCOO]- 355.08234 190.4
[M+CH3COO]- 369.09799 197.8
[M+Na-2H]- 331.05881 171.8
[M]+ 310.08359 170.8
[M]- 310.08469 170.8
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

patents stripe