CID 3005268

Nsc687865

Structural Information

Molecular Formula
C23H17ClN4OS
SMILES
C1=CC=C(C=C1)C2=NC3=CC=CC=C3C(=C2)C(=O)NNC(=S)NC4=CC(=CC=C4)Cl
InChI
InChI=1S/C23H17ClN4OS/c24-16-9-6-10-17(13-16)25-23(30)28-27-22(29)19-14-21(15-7-2-1-3-8-15)26-20-12-5-4-11-18(19)20/h1-14H,(H,27,29)(H2,25,28,30)
InChIKey
HIMBTAUQZDOROF-UHFFFAOYSA-N
Compound name
1-(3-chlorophenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.08115 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.08843 197.2
[M+Na]+ 455.07037 203.8
[M-H]- 431.07387 205.8
[M+NH4]+ 450.11497 206.6
[M+K]+ 471.04431 195.1
[M+H-H2O]+ 415.07841 187.8
[M+HCOO]- 477.07935 210.4
[M+CH3COO]- 491.09500 205.5
[M+Na-2H]- 453.05582 202.0
[M]+ 432.08060 198.7
[M]- 432.08170 198.7
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.