CID 3005272

Nsc687869

Structural Information

Molecular Formula
C23H17BrN4OS
SMILES
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NNC(=S)NC4=CC=C(C=C4)Br
InChI
InChI=1S/C23H17BrN4OS/c24-16-10-12-17(13-11-16)25-23(30)28-27-22(29)19-14-21(15-6-2-1-3-7-15)26-20-9-5-4-8-18(19)20/h1-14H,(H,27,29)(H2,25,28,30)
InChIKey
ZUMGYHLYWWAMAU-UHFFFAOYSA-N
Compound name
1-(4-bromophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.03064 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.03792 192.2
[M+Na]+ 499.01986 200.0
[M-H]- 475.02336 202.6
[M+NH4]+ 494.06446 202.7
[M+K]+ 514.99380 185.3
[M+H-H2O]+ 459.02790 188.3
[M+HCOO]- 521.02884 207.4
[M+CH3COO]- 535.04449 202.1
[M+Na-2H]- 497.00531 198.6
[M]+ 476.03009 209.3
[M]- 476.03119 209.3
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.