CID 3003357

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

Structural Information

Molecular Formula
C12H11Br2N3S2
SMILES
C1=CC(=NC=C1Br)NC(=S)NCCC2=CC=C(S2)Br
InChI
InChI=1S/C12H11Br2N3S2/c13-8-1-4-11(16-7-8)17-12(18)15-6-5-9-2-3-10(14)19-9/h1-4,7H,5-6H2,(H2,15,16,17,18)
InChIKey
OTGPFHQJZARSDD-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(5-bromothiophen-2-yl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

418.8761 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.88338 141.9
[M+Na]+ 441.86532 153.6
[M-H]- 417.86882 150.3
[M+NH4]+ 436.90992 158.5
[M+K]+ 457.83926 134.9
[M+H-H2O]+ 401.87336 149.0
[M+HCOO]- 463.87430 151.9
[M+CH3COO]- 477.88995 155.4
[M+Na-2H]- 439.85077 146.9
[M]+ 418.87555 176.4
[M]- 418.87665 176.4
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.