CID 160756

Crenulatin coumarin

Structural Information

Molecular Formula

C₁₁H₈O₄

SMILES

COC1=C(C=C2C=CC(=O)OC2=C1)C=O

InChI

InChI=1S/C11H8O4/c1-14-9-5-10-7(4-8(9)6-12)2-3-11(13)15-10/h2-6H,1H3

InChIKey

JZYCZVLVWUCHTP-UHFFFAOYSA-N

Compound name

7-methoxy-2-oxochromene-6-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 49
Patents: 204.04225 Da
Monoisotopic Mass: 1.3
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]+	205.049526	136.3
[M+Na]+	227.031468	147.6
[M-H]-	203.034974	142.7
[M+NH4]+	222.076073	155.7
[M+K]+	243.005408	146.6
[M+H-H2O]+	187.039510	130.4
[M+HCOO]-	249.040451	160.5
[M+CH3COO]-	263.056101	185.0
[M+Na-2H]-	225.016916	145.8
[M]+	204.04170142	142.0
[M]-	204.04279858	142.0

Literature stripe

literature stripe

Patent stripe

patents stripe