CID 6319888

4-[[4-[2-chloro-4-(2-cyanoprop-1-enyl)-6-methyl-anilino]pyrimidin-2-yl]amino]benzonitrile

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

400.12033 Da
Monoisotopic Mass

5.2
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.