CID 39441

46228-36-8

Structural Information

Molecular Formula

C₈H₉Cl₂N₃

SMILES

C1=CC(=C(C=C1CN=C(N)N)Cl)Cl

InChI

InChI=1S/C8H9Cl2N3/c9-6-2-1-5(3-7(6)10)4-13-8(11)12/h1-3H,4H2,(H4,11,12,13)

InChIKey

AURBDHIQLUVPNM-UHFFFAOYSA-N

Compound name

2-[(3,4-dichlorophenyl)methyl]guanidine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 20
Patents: 217.01735 Da
Monoisotopic Mass: 2.0
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]+	218.02463	146.5
[M+Na]+	240.00657	155.2
[M-H]-	216.01007	150.1
[M+NH4]+	235.05117	165.8
[M+K]+	255.98051	150.0
[M+H-H2O]+	200.01461	141.9
[M+HCOO]-	262.01555	164.1
[M+CH3COO]-	276.03120	194.3
[M+Na-2H]-	237.99202	150.0
[M]+	217.01680	146.1
[M]-	217.01790	146.1

Literature stripe

literature stripe

Patent stripe

patents stripe