CID 53307390

13590-98-2

Structural Information

Molecular Formula
C14H13Cl2N5
SMILES
C1=CC(=CC=C1N/C(=N/C(=NC2=CC=C(C=C2)Cl)N)/N)Cl
InChI
InChI=1S/C14H13Cl2N5/c15-9-1-5-11(6-2-9)19-13(17)21-14(18)20-12-7-3-10(16)4-8-12/h1-8H,(H5,17,18,19,20,21)
InChIKey
WACUTUAJONDJMA-UHFFFAOYSA-N
Compound name
(1E)-1-[amino-(4-chloroanilino)methylidene]-2-(4-chlorophenyl)guanidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

33
Patents

321.0548 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.06208 176.2
[M+Na]+ 344.04402 182.9
[M-H]- 320.04752 183.8
[M+NH4]+ 339.08862 191.1
[M+K]+ 360.01796 176.9
[M+H-H2O]+ 304.05206 169.0
[M+HCOO]- 366.05300 196.1
[M+CH3COO]- 380.06865 218.6
[M+Na-2H]- 342.02947 179.4
[M]+ 321.05425 175.4
[M]- 321.05535 175.4
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

patents stripe