CID 3003045

Chembl107342

Structural Information

Molecular Formula
C18H15BrN6OS
SMILES
C1=CC=C2C(=C1)C3=CC=NN3C(=O)N2CCNC(=S)NC4=NC=C(C=C4)Br
InChI
InChI=1S/C18H15BrN6OS/c19-12-5-6-16(21-11-12)23-17(27)20-9-10-24-14-4-2-1-3-13(14)15-7-8-22-25(15)18(24)26/h1-8,11H,9-10H2,(H2,20,21,23,27)
InChIKey
GNOWWFBDFYHLSV-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(5-oxopyrazolo[1,5-c]quinazolin-6-yl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

442.02115 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 443.02843 180.5
[M+Na]+ 465.01037 194.0
[M-H]- 441.01387 187.6
[M+NH4]+ 460.05497 193.0
[M+K]+ 480.98431 179.3
[M+H-H2O]+ 425.01841 178.3
[M+HCOO]- 487.01935 195.0
[M+CH3COO]- 501.03500 192.3
[M+Na-2H]- 462.99582 188.0
[M]+ 442.02060 203.1
[M]- 442.02170 203.1
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.