CID 37808

Coumazoline

Structural Information

Molecular Formula
C14H16N2O
SMILES
CCC1=C(C2=CC=CC=C2O1)CC3=NCCN3
InChI
InChI=1S/C14H16N2O/c1-2-12-11(9-14-15-7-8-16-14)10-5-3-4-6-13(10)17-12/h3-6H,2,7-9H2,1H3,(H,15,16)
InChIKey
QZRIKRJFJVVUSF-UHFFFAOYSA-N
Compound name
2-[(2-ethyl-1-benzofuran-3-yl)methyl]-4,5-dihydro-1H-imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

54
Patents

228.12627 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.13355 150.5
[M+Na]+ 251.11549 159.9
[M-H]- 227.11899 155.4
[M+NH4]+ 246.16009 168.7
[M+K]+ 267.08943 156.2
[M+H-H2O]+ 211.12353 143.3
[M+HCOO]- 273.12447 171.5
[M+CH3COO]- 287.14012 163.4
[M+Na-2H]- 249.10094 154.6
[M]+ 228.12572 152.0
[M]- 228.12682 152.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.