CID 3003048

Chembl317406

Structural Information

Molecular Formula
C21H20BrN5OS
SMILES
CC1=CC2=C(C=C1C)N3C=CC=C3C(=N2)OCCNC(=S)NC4=NC=C(C=C4)Br
InChI
InChI=1S/C21H20BrN5OS/c1-13-10-16-18(11-14(13)2)27-8-3-4-17(27)20(25-16)28-9-7-23-21(29)26-19-6-5-15(22)12-24-19/h3-6,8,10-12H,7,9H2,1-2H3,(H2,23,24,26,29)
InChIKey
KFMGHZLWRUNPSU-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(7,8-dimethylpyrrolo[1,2-a]quinoxalin-4-yl)oxyethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

469.0572 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.06448 192.6
[M+Na]+ 492.04642 205.2
[M-H]- 468.04992 200.5
[M+NH4]+ 487.09102 205.5
[M+K]+ 508.02036 190.7
[M+H-H2O]+ 452.05446 190.1
[M+HCOO]- 514.05540 207.0
[M+CH3COO]- 528.07105 203.9
[M+Na-2H]- 490.03187 197.7
[M]+ 469.05665 216.5
[M]- 469.05775 216.5
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.