CID 42607655

Peltochalcone

Structural Information

Molecular Formula
C16H12O6
SMILES
C1C2=CC(=C(C=C2C=C(O1)C(=O)C3=C(C=C(C=C3)O)O)O)O
InChI
InChI=1S/C16H12O6/c17-10-1-2-11(12(18)6-10)16(21)15-5-8-3-13(19)14(20)4-9(8)7-22-15/h1-6,17-20H,7H2
InChIKey
JVHQCSIULHYFLP-UHFFFAOYSA-N
Compound name
(6,7-dihydroxy-1H-isochromen-3-yl)-(2,4-dihydroxyphenyl)methanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

300.0634 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.07068 164.2
[M+Na]+ 323.05262 172.4
[M-H]- 299.05612 168.2
[M+NH4]+ 318.09722 176.3
[M+K]+ 339.02656 169.5
[M+H-H2O]+ 283.06066 157.3
[M+HCOO]- 345.06160 179.4
[M+CH3COO]- 359.07725 196.4
[M+Na-2H]- 321.03807 168.0
[M]+ 300.06285 164.1
[M]- 300.06395 164.1
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

No patent data available for this compound.