CID 6440856

Goniothalamin

Structural Information

Molecular Formula
C13H12O2
SMILES
C1C=CC(=O)O[C@H]1/C=C/C2=CC=CC=C2
InChI
InChI=1S/C13H12O2/c14-13-8-4-7-12(15-13)10-9-11-5-2-1-3-6-11/h1-6,8-10,12H,7H2/b10-9+/t12-/m1/s1
InChIKey
RLGHFVLWYYVMQZ-BZYZDCJZSA-N
Compound name
(2R)-2-[(E)-2-phenylethenyl]-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

82
References

32
Patents

200.08372 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.09100 142.2
[M+Na]+ 223.07294 149.0
[M-H]- 199.07644 149.2
[M+NH4]+ 218.11754 159.8
[M+K]+ 239.04688 146.7
[M+H-H2O]+ 183.08098 135.3
[M+HCOO]- 245.08192 164.1
[M+CH3COO]- 259.09757 182.5
[M+Na-2H]- 221.05839 149.1
[M]+ 200.08317 140.5
[M]- 200.08427 140.5
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