CID 505520

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

Structural Information

Molecular Formula
C20H20BrN7
SMILES
CCC1=CC(=CC(=C1NC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N)CC)Br
InChI
InChI=1S/C20H20BrN7/c1-3-13-9-15(21)10-14(4-2)17(13)25-20-27-18(23)26-19(28-20)24-16-7-5-12(11-22)6-8-16/h5-10H,3-4H2,1-2H3,(H4,23,24,25,26,27,28)
InChIKey
MCSDOARBJDIBNA-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-(4-bromo-2,6-diethylanilino)-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

437.09637 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 438.10365 192.8
[M+Na]+ 460.08559 203.6
[M-H]- 436.08909 196.5
[M+NH4]+ 455.13019 199.5
[M+K]+ 476.05953 188.4
[M+H-H2O]+ 420.09363 179.9
[M+HCOO]- 482.09457 209.8
[M+CH3COO]- 496.11022 200.5
[M+Na-2H]- 458.07104 196.0
[M]+ 437.09582 202.7
[M]- 437.09692 202.7
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.