CID 50532

Guanidine, 1-(p-allyloxyphenyl)-3-(p-chlorophenethyl)-2-(p-chlorophenyl)-, hydrobromide

Structural Information

Molecular Formula
C24H23Cl2N3O
SMILES
C=CCOC1=CC=C(C=C1)NC(=NCCC2=CC=C(C=C2)Cl)NC3=CC=C(C=C3)Cl
InChI
InChI=1S/C24H23Cl2N3O/c1-2-17-30-23-13-11-22(12-14-23)29-24(28-21-9-7-20(26)8-10-21)27-16-15-18-3-5-19(25)6-4-18/h2-14H,1,15-17H2,(H2,27,28,29)
InChIKey
APWYXZPLQISOHB-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-[2-(4-chlorophenyl)ethyl]-3-(4-prop-2-enoxyphenyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.12183 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.12911 207.9
[M+Na]+ 462.11105 213.6
[M-H]- 438.11455 216.9
[M+NH4]+ 457.15565 218.1
[M+K]+ 478.08499 204.9
[M+H-H2O]+ 422.11909 198.2
[M+HCOO]- 484.12003 224.5
[M+CH3COO]- 498.13568 235.1
[M+Na-2H]- 460.09650 209.8
[M]+ 439.12128 212.0
[M]- 439.12238 212.0
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.