CID 100768

Eupatoriochromene

Structural Information

Molecular Formula

C₁₃H₁₄O₃

SMILES

CC(=O)C1=C(C=C2C(=C1)C=CC(O2)(C)C)O

InChI

InChI=1S/C13H14O3/c1-8(14)10-6-9-4-5-13(2,3)16-12(9)7-11(10)15/h4-7,15H,1-3H3

InChIKey

SVUVYHFYZBCYRF-UHFFFAOYSA-N

Compound name

1-(7-hydroxy-2,2-dimethylchromen-6-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 11
References: 41
Patents: 218.0943 Da
Monoisotopic Mass: 2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	219.10158	145.4
[M+Na]+	241.08352	154.9
[M-H]-	217.08702	150.1
[M+NH4]+	236.12812	165.6
[M+K]+	257.05746	153.5
[M+H-H2O]+	201.09156	140.4
[M+HCOO]-	263.09250	164.5
[M+CH3COO]-	277.10815	187.8
[M+Na-2H]-	239.06897	152.2
[M]+	218.09375	147.5
[M]-	218.09485	147.5

Literature stripe

literature stripe

Patent stripe

patents stripe