CID 92044402

Sbi-0206965

Structural Information

Molecular Formula
C21H21BrN4O5
SMILES
CNC(=O)C1=CC=CC=C1OC2=NC(=NC=C2Br)NC3=CC(=C(C(=C3)OC)OC)OC
InChI
InChI=1S/C21H21BrN4O5/c1-23-19(27)13-7-5-6-8-15(13)31-20-14(22)11-24-21(26-20)25-12-9-16(28-2)18(30-4)17(10-12)29-3/h5-11H,1-4H3,(H,23,27)(H,24,25,26)
InChIKey
NEXGBSJERNQRSV-UHFFFAOYSA-N
Compound name
2-[5-bromo-2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]oxy-N-methylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

25
References

121
Patents

488.06952 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.07680 201.6
[M+Na]+ 511.05874 210.5
[M-H]- 487.06224 211.2
[M+NH4]+ 506.10334 209.5
[M+K]+ 527.03268 199.7
[M+H-H2O]+ 471.06678 195.5
[M+HCOO]- 533.06772 221.2
[M+CH3COO]- 547.08337 238.1
[M+Na-2H]- 509.04419 205.3
[M]+ 488.06897 225.6
[M]- 488.07007 225.6
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

patents stripe