CID 688986

6-chloro-3-cyano-4,7-dimethylcoumarin

Structural Information

Molecular Formula

C₁₂H₈ClNO₂

SMILES

CC1=CC2=C(C=C1Cl)C(=C(C(=O)O2)C#N)C

InChI

InChI=1S/C12H8ClNO2/c1-6-3-11-8(4-10(6)13)7(2)9(5-14)12(15)16-11/h3-4H,1-2H3

InChIKey

NUWIWGKMNPHRAI-UHFFFAOYSA-N

Compound name

6-chloro-4,7-dimethyl-2-oxochromene-3-carbonitrile

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 233.02435 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]+	234.031626	147.4
[M+Na]+	256.013568	162.9
[M-H]-	232.017074	153.1
[M+NH4]+	251.058173	165.3
[M+K]+	271.987508	157.3
[M+H-H2O]+	216.021610	136.5
[M+HCOO]-	278.022551	163.0
[M+CH3COO]-	292.038201	203.0
[M+Na-2H]-	253.999016	153.5
[M]+	233.02380142	148.3
[M]-	233.02489858	148.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe