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]+ 311.091416 170.5
[M+Na]+ 333.073358 176.8
[M-H]- 309.076864 174.5
[M+NH4]+ 328.117963 183.4
[M+K]+ 349.047298 172.0
[M+H-H2O]+ 293.081400 162.9
[M+HCOO]- 355.082341 190.4
[M+CH3COO]- 369.097991 197.8
[M+Na-2H]- 331.058806 171.8
[M]+ 310.08359142 170.8
[M]- 310.08468858 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