CID 505519

Schembl1182825

Structural Information

Molecular Formula
C17H13BrClN7
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)Cl)Br
InChI
InChI=1S/C17H13BrClN7/c1-9-6-11(18)7-13(19)14(9)23-17-25-15(21)24-16(26-17)22-12-4-2-10(8-20)3-5-12/h2-7H,1H3,(H4,21,22,23,24,25,26)
InChIKey
QCUDNMLKYDRNAY-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(4-bromo-2-chloro-6-methylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

429.01044 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.01772 187.3
[M+Na]+ 451.99966 200.3
[M-H]- 428.00316 191.3
[M+NH4]+ 447.04426 195.3
[M+K]+ 467.97360 184.2
[M+H-H2O]+ 412.00770 175.5
[M+HCOO]- 474.00864 201.3
[M+CH3COO]- 488.02429 195.9
[M+Na-2H]- 449.98511 191.5
[M]+ 429.00989 198.4
[M]- 429.01099 198.4
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