CID 3003355

1-[2-(5-bromo-2-thienyl)ethyl]-3-(5-chloro-2-pyridyl)thiourea

Structural Information

Molecular Formula
C12H11BrClN3S2
SMILES
C1=CC(=NC=C1Cl)NC(=S)NCCC2=CC=C(S2)Br
InChI
InChI=1S/C12H11BrClN3S2/c13-10-3-2-9(19-10)5-6-15-12(18)17-11-4-1-8(14)7-16-11/h1-4,7H,5-6H2,(H2,15,16,17,18)
InChIKey
WXRFDQOTVIUMFU-UHFFFAOYSA-N
Compound name
1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-chloropyridin-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

374.92664 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.93392 157.1
[M+Na]+ 397.91586 170.1
[M-H]- 373.91936 165.5
[M+NH4]+ 392.96046 175.3
[M+K]+ 413.88980 153.8
[M+H-H2O]+ 357.92390 157.0
[M+HCOO]- 419.92484 166.1
[M+CH3COO]- 433.94049 170.6
[M+Na-2H]- 395.90131 160.1
[M]+ 374.92609 178.2
[M]- 374.92719 178.2
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.