CID 505507

4-[[4-amino-6-(2,6-dibromo-4-chloro-3,5-dimethyl-phenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C18H13Br2ClN6O
SMILES
CC1=C(C(=C(C(=C1Br)OC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)Br)C)Cl
InChI
InChI=1S/C18H13Br2ClN6O/c1-8-12(19)15(13(20)9(2)14(8)21)28-18-26-16(23)25-17(27-18)24-11-5-3-10(7-22)4-6-11/h3-6H,1-2H3,(H3,23,24,25,26,27)
InChIKey
GTLJWANQHCVUDW-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,6-dibromo-4-chloro-3,5-dimethylphenoxy)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

521.9206 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 522.92788 176.4
[M+Na]+ 544.90982 188.8
[M-H]- 520.91332 180.1
[M+NH4]+ 539.95442 183.8
[M+K]+ 560.88376 170.5
[M+H-H2O]+ 504.91786 173.9
[M+HCOO]- 566.91880 187.5
[M+CH3COO]- 580.93445 185.1
[M+Na-2H]- 542.89527 179.3
[M]+ 521.92005 204.0
[M]- 521.92115 204.0
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.