CID 505533

Schembl1182346

Structural Information

Molecular Formula
C19H17Br2N7
SMILES
CC(C)C1=CC(=C(C(=C1)Br)NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)Br
InChI
InChI=1S/C19H17Br2N7/c1-10(2)12-7-14(20)16(15(21)8-12)25-19-27-17(23)26-18(28-19)24-13-5-3-11(9-22)4-6-13/h3-8,10H,1-2H3,(H4,23,24,25,26,27,28)
InChIKey
CVOILEKZAXZCOV-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,6-dibromo-4-propan-2-ylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

45
Patents

500.9912 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.99848 177.1
[M+Na]+ 523.98042 186.1
[M-H]- 499.98392 180.1
[M+NH4]+ 519.02502 183.5
[M+K]+ 539.95436 168.4
[M+H-H2O]+ 483.98846 173.4
[M+HCOO]- 545.98940 190.9
[M+CH3COO]- 560.00505 184.7
[M+Na-2H]- 521.96587 180.3
[M]+ 500.99065 200.9
[M]- 500.99175 200.9
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

patents stripe