CID 3003041

Chembl316514

Structural Information

Molecular Formula
C19H14BrF2N5OS
SMILES
C1=CN2C(=C1)C(=O)N(C3=C2C(=CC(=C3)F)F)CCNC(=S)NC4=NC=C(C=C4)Br
InChI
InChI=1S/C19H14BrF2N5OS/c20-11-3-4-16(24-10-11)25-19(29)23-5-7-27-15-9-12(21)8-13(22)17(15)26-6-1-2-14(26)18(27)28/h1-4,6,8-10H,5,7H2,(H2,23,24,25,29)
InChIKey
WMPFAYZWJLDESC-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(7,9-difluoro-4-oxopyrrolo[1,2-a]quinoxalin-5-yl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

477.00705 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 478.01433 191.7
[M+Na]+ 499.99627 206.2
[M-H]- 475.99977 197.7
[M+NH4]+ 495.04087 204.3
[M+K]+ 515.97021 190.5
[M+H-H2O]+ 460.00431 187.9
[M+HCOO]- 522.00525 204.8
[M+CH3COO]- 536.02090 202.9
[M+Na-2H]- 497.98172 195.7
[M]+ 477.00650 213.1
[M]- 477.00760 213.1
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.