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

56
Patents

228.12627 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 229.133546 150.5
[M+Na]+ 251.115488 159.9
[M-H]- 227.118994 155.4
[M+NH4]+ 246.160093 168.7
[M+K]+ 267.089428 156.2
[M+H-H2O]+ 211.123530 143.3
[M+HCOO]- 273.124471 171.5
[M+CH3COO]- 287.140121 163.4
[M+Na-2H]- 249.100936 154.6
[M]+ 228.12572142 152.0
[M]- 228.12681858 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.