CID 11195595

4-((4-chloropyrimidin-2-yl)amino)benzonitrile

Structural Information

Molecular Formula
C11H7ClN4
SMILES
C1=CC(=CC=C1C#N)NC2=NC=CC(=N2)Cl
InChI
InChI=1S/C11H7ClN4/c12-10-5-6-14-11(16-10)15-9-3-1-8(7-13)2-4-9/h1-6H,(H,14,15,16)
InChIKey
QXCHAADSAYQDHL-UHFFFAOYSA-N
Compound name
4-[(4-chloropyrimidin-2-yl)amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

343
Patents

230.03592 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.04320 149.5
[M+Na]+ 253.02514 160.7
[M-H]- 229.02864 151.8
[M+NH4]+ 248.06974 163.2
[M+K]+ 268.99908 154.1
[M+H-H2O]+ 213.03318 134.5
[M+HCOO]- 275.03412 164.8
[M+CH3COO]- 289.04977 160.1
[M+Na-2H]- 251.01059 156.5
[M]+ 230.03537 144.9
[M]- 230.03647 144.9
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