CID 486363

Chembl74239

Structural Information

Molecular Formula
C18H13Cl2N5
SMILES
C1=CC(=C(C(=C1)Cl)CC2=CC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)Cl
InChI
InChI=1S/C18H13Cl2N5/c19-15-2-1-3-16(20)14(15)8-13-9-17(22)25-18(24-13)23-12-6-4-11(10-21)5-7-12/h1-7,9H,8H2,(H3,22,23,24,25)
InChIKey
OJJVULINVLFCDX-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-[(2,6-dichlorophenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

80
Patents

369.0548 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.06208 189.3
[M+Na]+ 392.04402 201.0
[M-H]- 368.04752 192.7
[M+NH4]+ 387.08862 197.9
[M+K]+ 408.01796 190.8
[M+H-H2O]+ 352.05206 173.2
[M+HCOO]- 414.05300 199.0
[M+CH3COO]- 428.06865 196.8
[M+Na-2H]- 390.02947 191.3
[M]+ 369.05425 185.4
[M]- 369.05535 185.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe