CID 3051102

2h-1-benzopyran-2-one, 3-ethyl-4-methyl-7-(2-propynyloxy)-

Structural Information

Molecular Formula

C₁₅H₁₄O₃

SMILES

CCC1=C(C2=C(C=C(C=C2)OCC#C)OC1=O)C

InChI

InChI=1S/C15H14O3/c1-4-8-17-11-6-7-13-10(3)12(5-2)15(16)18-14(13)9-11/h1,6-7,9H,5,8H2,2-3H3

InChIKey

KMDWNGANCAMQIP-UHFFFAOYSA-N

Compound name

3-ethyl-4-methyl-7-prop-2-ynoxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 242.0943 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]+	243.101576	151.7
[M+Na]+	265.083518	164.8
[M-H]-	241.087024	155.7
[M+NH4]+	260.128123	167.9
[M+K]+	281.057458	159.9
[M+H-H2O]+	225.091560	139.7
[M+HCOO]-	287.092501	168.5
[M+CH3COO]-	301.108151	201.9
[M+Na-2H]-	263.068966	157.0
[M]+	242.09375142	151.6
[M]-	242.09484858	151.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe