CID 14077807

Citrubuntin

Structural Information

Molecular Formula

C₁₅H₁₄O₃

SMILES

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

InChI

InChI=1S/C15H14O3/c1-10(2)4-5-11-8-12-6-7-15(16)18-14(12)9-13(11)17-3/h4-9H,1H2,2-3H3/b5-4+

InChIKey

GHVNFLHFOPJJNP-SNAWJCMRSA-N

Compound name

7-methoxy-6-[(1E)-3-methylbuta-1,3-dienyl]chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 242.0943 Da
Monoisotopic Mass: 3.9
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]+	243.101576	151.3
[M+Na]+	265.083518	161.1
[M-H]-	241.087024	157.1
[M+NH4]+	260.128123	169.2
[M+K]+	281.057458	158.4
[M+H-H2O]+	225.091560	145.1
[M+HCOO]-	287.092501	173.2
[M+CH3COO]-	301.108151	194.3
[M+Na-2H]-	263.068966	157.3
[M]+	242.09375142	155.5
[M]-	242.09484858	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe