CID 368697

Nsc-639829

Structural Information

Molecular Formula
C21H20BrN5O3
SMILES
CC1=C(C=CC(=C1)NC(=O)NC(=O)C2=CC=CC=C2N(C)C)OC3=NC=C(C=N3)Br
InChI
InChI=1S/C21H20BrN5O3/c1-13-10-15(8-9-18(13)30-21-23-11-14(22)12-24-21)25-20(29)26-19(28)16-6-4-5-7-17(16)27(2)3/h4-12H,1-3H3,(H2,25,26,28,29)
InChIKey
JNGQUJZDVFZPEN-UHFFFAOYSA-N
Compound name
N-[[4-(5-bromopyrimidin-2-yl)oxy-3-methylphenyl]carbamoyl]-2-(dimethylamino)benzamide
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

1461
Patents

469.07495 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.08223 198.7
[M+Na]+ 492.06417 205.9
[M-H]- 468.06767 209.1
[M+NH4]+ 487.10877 207.2
[M+K]+ 508.03811 194.7
[M+H-H2O]+ 452.07221 192.6
[M+HCOO]- 514.07315 218.8
[M+CH3COO]- 528.08880 238.3
[M+Na-2H]- 490.04962 202.5
[M]+ 469.07440 218.6
[M]- 469.07550 218.6
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.