CID 46781251

329187-59-9

Structural Information

Molecular Formula
C11H6Cl2N4
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=CC(=N2)Cl)Cl
InChI
InChI=1S/C11H6Cl2N4/c12-9-5-10(13)17-11(16-9)15-8-3-1-7(6-14)2-4-8/h1-5H,(H,15,16,17)
InChIKey
MPEUVAXCNNGXQX-UHFFFAOYSA-N
Compound name
4-[(4,6-dichloropyrimidin-2-yl)amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

263.99695 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.00423 155.6
[M+Na]+ 286.98617 167.9
[M-H]- 262.98967 157.5
[M+NH4]+ 282.03077 168.7
[M+K]+ 302.96011 160.3
[M+H-H2O]+ 246.99421 141.3
[M+HCOO]- 308.99515 166.2
[M+CH3COO]- 323.01080 165.7
[M+Na-2H]- 284.97162 161.1
[M]+ 263.99640 152.4
[M]- 263.99750 152.4
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