CID 50534

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

Structural Information

Molecular Formula

C₂₄H₂₃BrClN₃O

SMILES

C=CCOC1=CC=C(C=C1)NC(=NCCC2=CC=C(C=C2)Cl)NC3=CC=C(C=C3)Br

InChI

InChI=1S/C24H23BrClN3O/c1-2-17-30-23-13-11-22(12-14-23)29-24(28-21-9-5-19(25)6-10-21)27-16-15-18-3-7-20(26)8-4-18/h2-14H,1,15-17H2,(H2,27,28,29)

InChIKey

BYOUTOCTWLCYPR-UHFFFAOYSA-N

Compound name

1-(4-bromophenyl)-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: 483.0713 Da
Monoisotopic Mass: 6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	484.078576	208.6
[M+Na]+	506.060518	216.1
[M-H]-	482.064024	220.1
[M+NH4]+	501.105123	220.2
[M+K]+	522.034458	200.5
[M+H-H2O]+	466.068560	203.9
[M+HCOO]-	528.069501	227.3
[M+CH3COO]-	542.085151	237.8
[M+Na-2H]-	504.045966	212.0
[M]+	483.07075142	228.9
[M]-	483.07184858	228.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.