CID 505528

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

Structural Information

Molecular Formula
C16H10Br3N7
SMILES
C1=CC(=CC=C1C#N)NC2=NC(=NC(=N2)N)NC3=C(C=C(C=C3Br)Br)Br
InChI
InChI=1S/C16H10Br3N7/c17-9-5-11(18)13(12(19)6-9)23-16-25-14(21)24-15(26-16)22-10-3-1-8(7-20)2-4-10/h1-6H,(H4,21,22,23,24,25,26)
InChIKey
LQHRWPPXUKPSIV-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(2,4,6-tribromoanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.8548 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.86208 151.2
[M+Na]+ 559.84402 158.0
[M-H]- 535.84752 152.8
[M+NH4]+ 554.88862 157.2
[M+K]+ 575.81796 141.6
[M+H-H2O]+ 519.85206 156.7
[M+HCOO]- 581.85300 162.4
[M+CH3COO]- 595.86865 158.3
[M+Na-2H]- 557.82947 155.7
[M]+ 536.85425 182.7
[M]- 536.85535 182.7
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.