CID 3219

Emedastine

Structural Information

Molecular Formula
C17H26N4O
SMILES
CCOCCN1C2=CC=CC=C2N=C1N3CCCN(CC3)C
InChI
InChI=1S/C17H26N4O/c1-3-22-14-13-21-16-8-5-4-7-15(16)18-17(21)20-10-6-9-19(2)11-12-20/h4-5,7-8H,3,6,9-14H2,1-2H3
InChIKey
KBUZBQVCBVDWKX-UHFFFAOYSA-N
Compound name
1-(2-ethoxyethyl)-2-(4-methyl-1,4-diazepan-1-yl)benzimidazole
Related CIDs

2D Structure

compound 2d structure
8
Annotation Hits

110
References

8336
Patents

302.21066 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 303.21794 172.6
[M+Na]+ 325.19988 179.1
[M-H]- 301.20338 175.7
[M+NH4]+ 320.24448 184.4
[M+K]+ 341.17382 177.8
[M+H-H2O]+ 285.20792 161.0
[M+HCOO]- 347.20886 188.1
[M+CH3COO]- 361.22451 181.8
[M+Na-2H]- 323.18533 174.5
[M]+ 302.21011 170.9
[M]- 302.21121 170.9
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