CID 505438

205381-68-6

Structural Information

Molecular Formula
C18H15BrN6O
SMILES
COC1=C(C=C(C=C1)Br)CC2=NC(=NC(=N2)NC3=CC=C(C=C3)C#N)N
InChI
InChI=1S/C18H15BrN6O/c1-26-15-7-4-13(19)8-12(15)9-16-23-17(21)25-18(24-16)22-14-5-2-11(10-20)3-6-14/h2-8H,9H2,1H3,(H3,21,22,23,24,25)
InChIKey
NZZOTAOAONSNOO-UHFFFAOYSA-N
Compound name
4-[[4-amino-6-[(5-bromo-2-methoxyphenyl)methyl]-1,3,5-triazin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

410.04907 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.05635 183.2
[M+Na]+ 433.03829 194.9
[M-H]- 409.04179 187.1
[M+NH4]+ 428.08289 191.0
[M+K]+ 449.01223 180.5
[M+H-H2O]+ 393.04633 171.0
[M+HCOO]- 455.04727 200.3
[M+CH3COO]- 469.06292 192.0
[M+Na-2H]- 431.02374 187.8
[M]+ 410.04852 194.1
[M]- 410.04962 194.1
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.