CID 488772

4-[[4-(2,4-dichloro-6-methyl-phenoxy)pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C18H12Cl2N4O
SMILES
CC1=CC(=CC(=C1OC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)Cl)Cl
InChI
InChI=1S/C18H12Cl2N4O/c1-11-8-13(19)9-15(20)17(11)25-16-6-7-22-18(24-16)23-14-4-2-12(10-21)3-5-14/h2-9H,1H3,(H,22,23,24)
InChIKey
ZWQSRUNJIRTWCI-UHFFFAOYSA-N
Compound name
4-[[4-(2,4-dichloro-6-methylphenoxy)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.03882 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.04610 185.2
[M+Na]+ 393.02804 197.6
[M-H]- 369.03154 189.2
[M+NH4]+ 388.07264 194.3
[M+K]+ 409.00198 188.2
[M+H-H2O]+ 353.03608 169.0
[M+HCOO]- 415.03702 194.8
[M+CH3COO]- 429.05267 193.5
[M+Na-2H]- 391.01349 187.9
[M]+ 370.03827 183.9
[M]- 370.03937 183.9
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

No patent data available for this compound.