CID 505449

4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C20H20N6S
SMILES
CC1=CC(=C(C(=C1)C)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)SC)C
InChI
InChI=1S/C20H20N6S/c1-12-9-13(2)17(14(3)10-12)23-19-24-18(25-20(26-19)27-4)22-16-7-5-15(11-21)6-8-16/h5-10H,1-4H3,(H2,22,23,24,25,26)
InChIKey
KRKRYBDQCQAPQD-UHFFFAOYSA-N
Compound name
4-[[4-methylsulfanyl-6-(2,4,6-trimethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

376.147 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.15428 194.0
[M+Na]+ 399.13622 204.5
[M-H]- 375.13972 198.1
[M+NH4]+ 394.18082 201.0
[M+K]+ 415.11016 196.5
[M+H-H2O]+ 359.14426 176.6
[M+HCOO]- 421.14520 206.4
[M+CH3COO]- 435.16085 201.2
[M+Na-2H]- 397.12167 194.6
[M]+ 376.14645 190.8
[M]- 376.14755 190.8
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.