CID 3003356

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

Structural Information

Molecular Formula
C12H12BrN3S2
SMILES
C1=CC=NC(=C1)NC(=S)NCCC2=CC=C(S2)Br
InChI
InChI=1S/C12H12BrN3S2/c13-10-5-4-9(18-10)6-8-15-12(17)16-11-3-1-2-7-14-11/h1-5,7H,6,8H2,(H2,14,15,16,17)
InChIKey
GMBQOFRZDHGQGQ-UHFFFAOYSA-N
Compound name
1-[2-(5-bromothiophen-2-yl)ethyl]-3-pyridin-2-ylthiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

340.9656 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 341.97288 151.0
[M+Na]+ 363.95482 162.6
[M-H]- 339.95832 159.0
[M+NH4]+ 358.99942 169.5
[M+K]+ 379.92876 147.9
[M+H-H2O]+ 323.96286 150.0
[M+HCOO]- 385.96380 164.5
[M+CH3COO]- 399.97945 164.6
[M+Na-2H]- 361.94027 155.0
[M]+ 340.96505 170.1
[M]- 340.96615 170.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.