CID 3051103

3-allyl-4-methyl-7-propargyloxy-cumarin [german]

Structural Information

Molecular Formula

C₁₆H₁₄O₃

SMILES

CC1=C(C(=O)OC2=C1C=CC(=C2)OCC#C)CC=C

InChI

InChI=1S/C16H14O3/c1-4-6-14-11(3)13-8-7-12(18-9-5-2)10-15(13)19-16(14)17/h2,4,7-8,10H,1,6,9H2,3H3

InChIKey

XBVFHMWCCXGPMN-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 254.0943 Da
Monoisotopic Mass: 3.0
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]+	255.101576	155.7
[M+Na]+	277.083518	168.6
[M-H]-	253.087024	159.5
[M+NH4]+	272.128123	171.3
[M+K]+	293.057458	162.9
[M+H-H2O]+	237.091560	143.5
[M+HCOO]-	299.092501	172.3
[M+CH3COO]-	313.108151	203.9
[M+Na-2H]-	275.068966	160.3
[M]+	254.09375142	155.2
[M]-	254.09484858	155.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe