CID 9804390

Schembl7078783

Structural Information

Molecular Formula
C18H16BrN5OS2
SMILES
CC(C1=CC(=CC=C1)Br)NC(=S)NC2=CN=C(C=C2)NC(=O)C3=CSC=N3
InChI
InChI=1S/C18H16BrN5OS2/c1-11(12-3-2-4-13(19)7-12)22-18(26)23-14-5-6-16(20-8-14)24-17(25)15-9-27-10-21-15/h2-11H,1H3,(H,20,24,25)(H2,22,23,26)
InChIKey
YZKHJRMDCIQNFG-UHFFFAOYSA-N
Compound name
N-[5-[1-(3-bromophenyl)ethylcarbamothioylamino]pyridin-2-yl]-1,3-thiazole-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

460.99796 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 462.00524 177.1
[M+Na]+ 483.98718 186.1
[M-H]- 459.99068 186.4
[M+NH4]+ 479.03178 188.7
[M+K]+ 499.96112 171.1
[M+H-H2O]+ 443.99522 174.6
[M+HCOO]- 505.99616 188.4
[M+CH3COO]- 520.01181 187.8
[M+Na-2H]- 481.97263 180.3
[M]+ 460.99741 195.5
[M]- 460.99851 195.5
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.