CID 147909

4,4'-(1,4-butanediylbis(oxy))bis(3-chlorobenzencarboximidamide)

Structural Information

Molecular Formula
C18H20Cl2N4O2
SMILES
C1=CC(=C(C=C1C(=N)N)Cl)OCCCCOC2=C(C=C(C=C2)C(=N)N)Cl
InChI
InChI=1S/C18H20Cl2N4O2/c19-13-9-11(17(21)22)3-5-15(13)25-7-1-2-8-26-16-6-4-12(18(23)24)10-14(16)20/h3-6,9-10H,1-2,7-8H2,(H3,21,22)(H3,23,24)
InChIKey
QAPOPGUCCNIRKG-UHFFFAOYSA-N
Compound name
4-[4-(4-carbamimidoyl-2-chlorophenoxy)butoxy]-3-chlorobenzenecarboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

394.09634 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.10362 193.5
[M+Na]+ 417.08556 199.5
[M-H]- 393.08906 198.4
[M+NH4]+ 412.13016 204.5
[M+K]+ 433.05950 192.6
[M+H-H2O]+ 377.09360 186.5
[M+HCOO]- 439.09454 208.6
[M+CH3COO]- 453.11019 230.1
[M+Na-2H]- 415.07101 192.3
[M]+ 394.09579 194.9
[M]- 394.09689 194.9
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

No patent data available for this compound.