CID 50530

1-(p-allyloxyphenyl)-3-(p-chlorophenethyl)-2-(p-tolyl)guanidine hydrobromide

Structural Information

Molecular Formula
C25H26ClN3O
SMILES
CC1=CC=C(C=C1)NC(=NCCC2=CC=C(C=C2)Cl)NC3=CC=C(C=C3)OCC=C
InChI
InChI=1S/C25H26ClN3O/c1-3-18-30-24-14-12-23(13-15-24)29-25(28-22-10-4-19(2)5-11-22)27-17-16-20-6-8-21(26)9-7-20/h3-15H,1,16-18H2,2H3,(H2,27,28,29)
InChIKey
PMDGBTGZFPOBHB-UHFFFAOYSA-N
Compound name
2-[2-(4-chlorophenyl)ethyl]-1-(4-methylphenyl)-3-(4-prop-2-enoxyphenyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

419.17645 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.18373 205.5
[M+Na]+ 442.16567 210.3
[M-H]- 418.16917 215.3
[M+NH4]+ 437.21027 215.9
[M+K]+ 458.13961 202.5
[M+H-H2O]+ 402.17371 194.9
[M+HCOO]- 464.17465 226.8
[M+CH3COO]- 478.19030 234.4
[M+Na-2H]- 440.15112 207.8
[M]+ 419.17590 208.3
[M]- 419.17700 208.3
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.