CID 444075

1,5-di(4-amidinophenoxy)-3-oxa-pentane

Structural Information

Molecular Formula
C18H22N4O3
SMILES
C1=CC(=CC=C1C(=N)N)OCCOCCOC2=CC=C(C=C2)C(=N)N
InChI
InChI=1S/C18H22N4O3/c19-17(20)13-1-5-15(6-2-13)24-11-9-23-10-12-25-16-7-3-14(4-8-16)18(21)22/h1-8H,9-12H2,(H3,19,20)(H3,21,22)
InChIKey
RUGJWTYDBUIXNX-UHFFFAOYSA-N
Compound name
4-[2-[2-(4-carbamimidoylphenoxy)ethoxy]ethoxy]benzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

7
Patents

342.1692 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.17648 179.4
[M+Na]+ 365.15842 182.1
[M-H]- 341.16192 184.4
[M+NH4]+ 360.20302 190.2
[M+K]+ 381.13236 178.8
[M+H-H2O]+ 325.16646 169.6
[M+HCOO]- 387.16740 204.1
[M+CH3COO]- 401.18305 222.5
[M+Na-2H]- 363.14387 181.3
[M]+ 342.16865 177.3
[M]- 342.16975 177.3
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