CID 505445

Schembl1181728

Structural Information

Molecular Formula
C19H17ClN6
SMILES
CC1=CC(=C(C(=C1)C)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)Cl)C
InChI
InChI=1S/C19H17ClN6/c1-11-8-12(2)16(13(3)9-11)23-19-25-17(20)24-18(26-19)22-15-6-4-14(10-21)5-7-15/h4-9H,1-3H3,(H2,22,23,24,25,26)
InChIKey
VZSHFSKRWIFQIY-UHFFFAOYSA-N
Compound name
4-[[4-chloro-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

23
Patents

364.12033 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.12761 189.9
[M+Na]+ 387.10955 201.0
[M-H]- 363.11305 193.2
[M+NH4]+ 382.15415 197.2
[M+K]+ 403.08349 192.2
[M+H-H2O]+ 347.11759 172.1
[M+HCOO]- 409.11853 203.0
[M+CH3COO]- 423.13418 197.4
[M+Na-2H]- 385.09500 192.5
[M]+ 364.11978 186.4
[M]- 364.12088 186.4
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