CID 15955714

N-[4-[1-(4-bromophenyl)ethylcarbamothioylamino]phenyl]quinoline-6-carboxamide

Structural Information

Molecular Formula
C25H21BrN4OS
SMILES
CC(C1=CC=C(C=C1)Br)NC(=S)NC2=CC=C(C=C2)NC(=O)C3=CC4=C(C=C3)N=CC=C4
InChI
InChI=1S/C25H21BrN4OS/c1-16(17-4-7-20(26)8-5-17)28-25(32)30-22-11-9-21(10-12-22)29-24(31)19-6-13-23-18(15-19)3-2-14-27-23/h2-16H,1H3,(H,29,31)(H2,28,30,32)
InChIKey
HXCTVVXSIUSHRB-UHFFFAOYSA-N
Compound name
N-[4-[1-(4-bromophenyl)ethylcarbamothioylamino]phenyl]quinoline-6-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

504.06195 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 505.06923 200.5
[M+Na]+ 527.05117 206.9
[M-H]- 503.05467 210.5
[M+NH4]+ 522.09577 209.7
[M+K]+ 543.02511 192.5
[M+H-H2O]+ 487.05921 196.4
[M+HCOO]- 549.06015 214.1
[M+CH3COO]- 563.07580 209.3
[M+Na-2H]- 525.03662 205.0
[M]+ 504.06140 217.7
[M]- 504.06250 217.7
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.