CID 5270796

Schembl10147053

Structural Information

Molecular Formula
C22H17ClN6
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)/C(=C\C#N)/Cl
InChI
InChI=1S/C22H17ClN6/c1-14-11-17(19(23)7-9-24)12-15(2)21(14)28-20-8-10-26-22(29-20)27-18-5-3-16(13-25)4-6-18/h3-8,10-12H,1-2H3,(H2,26,27,28,29)/b19-7+
InChIKey
RBECMHFAXGWYEV-FBCYGCLPSA-N
Compound name
4-[[4-[4-[(E)-1-chloro-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

19
Patents

400.12033 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.12761 200.9
[M+Na]+ 423.10955 210.1
[M-H]- 399.11305 203.0
[M+NH4]+ 418.15415 205.3
[M+K]+ 439.08349 201.1
[M+H-H2O]+ 383.11759 181.9
[M+HCOO]- 445.11853 207.7
[M+CH3COO]- 459.13418 204.0
[M+Na-2H]- 421.09500 199.1
[M]+ 400.11978 192.3
[M]- 400.12088 192.3
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