CID 3003042

Chembl110091

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

474.9869 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.99418 188.6
[M+Na]+ 497.97612 203.2
[M-H]- 473.97962 196.8
[M+NH4]+ 493.02072 202.2
[M+K]+ 513.95006 187.4
[M+H-H2O]+ 457.98416 187.1
[M+HCOO]- 519.98510 199.5
[M+CH3COO]- 534.00075 200.5
[M+Na-2H]- 495.96157 194.4
[M]+ 474.98635 213.4
[M]- 474.98745 213.4
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.