CID 3005273

Nsc687870

Structural Information

Molecular Formula
C25H22N4OS
SMILES
CC1=C(C=C(C=C1)NC(=S)NNC(=O)C2=CC(=NC3=CC=CC=C32)C4=CC=CC=C4)C
InChI
InChI=1S/C25H22N4OS/c1-16-12-13-19(14-17(16)2)26-25(31)29-28-24(30)21-15-23(18-8-4-3-5-9-18)27-22-11-7-6-10-20(21)22/h3-15H,1-2H3,(H,28,30)(H2,26,29,31)
InChIKey
CIOOHZQGACKSCX-UHFFFAOYSA-N
Compound name
1-(3,4-dimethylphenyl)-3-[(2-phenylquinoline-4-carbonyl)amino]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

426.15143 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.15871 200.9
[M+Na]+ 449.14065 206.7
[M-H]- 425.14415 209.7
[M+NH4]+ 444.18525 209.8
[M+K]+ 465.11459 198.8
[M+H-H2O]+ 409.14869 190.4
[M+HCOO]- 471.14963 217.7
[M+CH3COO]- 485.16528 208.9
[M+Na-2H]- 447.12610 204.3
[M]+ 426.15088 200.8
[M]- 426.15198 200.8
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.