CID 419048

19161-91-2

Structural Information

Molecular Formula
C20H23BrN6O2
SMILES
CC1(N=C(N=C(N1C2=CC(=CC=C2)OCC3=CC(=CC=C3)NC(=O)CBr)N)N)C
InChI
InChI=1S/C20H23BrN6O2/c1-20(2)26-18(22)25-19(23)27(20)15-7-4-8-16(10-15)29-12-13-5-3-6-14(9-13)24-17(28)11-21/h3-10H,11-12H2,1-2H3,(H,24,28)(H4,22,23,25,26)
InChIKey
AVWACPVCVTWHGG-UHFFFAOYSA-N
Compound name
2-bromo-N-[3-[[3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenoxy]methyl]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

458.1066 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.11388 195.6
[M+Na]+ 481.09582 204.3
[M-H]- 457.09932 202.9
[M+NH4]+ 476.14042 204.6
[M+K]+ 497.06976 190.9
[M+H-H2O]+ 441.10386 190.2
[M+HCOO]- 503.10480 212.6
[M+CH3COO]- 517.12045 234.4
[M+Na-2H]- 479.08127 199.6
[M]+ 458.10605 212.6
[M]- 458.10715 212.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.