CID 3003047

Chembl105976

Structural Information

Molecular Formula
C19H15BrClN5OS
SMILES
C1=CN2C3=C(C=C(C=C3)Cl)N=C(C2=C1)OCCNC(=S)NC4=NC=C(C=C4)Br
InChI
InChI=1S/C19H15BrClN5OS/c20-12-3-6-17(23-11-12)25-19(28)22-7-9-27-18-16-2-1-8-26(16)15-5-4-13(21)10-14(15)24-18/h1-6,8,10-11H,7,9H2,(H2,22,23,25,28)
InChIKey
RFZUCSKCTHWLOF-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(7-chloropyrrolo[1,2-a]quinoxalin-4-yl)oxyethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

474.9869 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.99418 187.2
[M+Na]+ 497.97612 200.8
[M-H]- 473.97962 195.1
[M+NH4]+ 493.02072 200.6
[M+K]+ 513.95006 185.6
[M+H-H2O]+ 457.98416 185.5
[M+HCOO]- 519.98510 198.0
[M+CH3COO]- 534.00075 198.9
[M+Na-2H]- 495.96157 193.8
[M]+ 474.98635 212.3
[M]- 474.98745 212.3
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

No patent data available for this compound.