CID 96225

3993-43-9

Structural Information

Molecular Formula

C₁₄H₁₄O₃

SMILES

CC1=CC(=O)OC2=C1C=CC(=C2C)OCC=C

InChI

InChI=1S/C14H14O3/c1-4-7-16-12-6-5-11-9(2)8-13(15)17-14(11)10(12)3/h4-6,8H,1,7H2,2-3H3

InChIKey

CWBNOQSQEHMTNZ-UHFFFAOYSA-N

Compound name

4,8-dimethyl-7-prop-2-enoxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 14
Patents: 230.0943 Da
Monoisotopic Mass: 2.8
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]+	231.101576	147.2
[M+Na]+	253.083518	158.3
[M-H]-	229.087024	153.5
[M+NH4]+	248.128123	166.0
[M+K]+	269.057458	156.0
[M+H-H2O]+	213.091560	141.2
[M+HCOO]-	275.092501	170.2
[M+CH3COO]-	289.108151	193.1
[M+Na-2H]-	251.068966	154.3
[M]+	230.09375142	152.9
[M]-	230.09484858	152.9

Literature stripe

literature stripe

Patent stripe

patents stripe