CID 11691242

Ji-101

Structural Information

Molecular Formula
C22H20BrN5O2
SMILES
COC1=C(C=C(C=C1)Br)NC(=O)NC2=C3C=CN(C3=CC=C2)CC4=CC(=NC=C4)N
InChI
InChI=1S/C22H20BrN5O2/c1-30-20-6-5-15(23)12-18(20)27-22(29)26-17-3-2-4-19-16(17)8-10-28(19)13-14-7-9-25-21(24)11-14/h2-12H,13H2,1H3,(H2,24,25)(H2,26,27,29)
InChIKey
ZXBFYBLSJMEBEP-UHFFFAOYSA-N
Compound name
1-[1-[(2-aminopyridin-4-yl)methyl]indol-4-yl]-3-(5-bromo-2-methoxyphenyl)urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

17
Patents

465.08005 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 466.08733 206.3
[M+Na]+ 488.06927 210.4
[M+NH4]+ 483.11387 209.1
[M+K]+ 504.04321 210.1
[M-H]- 464.07277 210.8
[M+Na-2H]- 486.05472 210.8
[M]+ 465.07950 206.9
[M]- 465.08060 206.9
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