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
2
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

literature stripe

Patent stripe

patents stripe