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
3
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]+ 470.082226 198.7
[M+Na]+ 492.064168 205.9
[M-H]- 468.067674 209.1
[M+NH4]+ 487.108773 207.2
[M+K]+ 508.038108 194.7
[M+H-H2O]+ 452.072210 192.6
[M+HCOO]- 514.073151 218.8
[M+CH3COO]- 528.088801 238.3
[M+Na-2H]- 490.049616 202.5
[M]+ 469.07440142 218.6
[M]- 469.07549858 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

literature stripe

Patent stripe

patents stripe