CID 3003354

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

Structural Information

Molecular Formula
C13H14BrN3S2
SMILES
CC1=CN=C(C=C1)NC(=S)NCCC2=CC=C(S2)Br
InChI
InChI=1S/C13H14BrN3S2/c1-9-2-5-12(16-8-9)17-13(18)15-7-6-10-3-4-11(14)19-10/h2-5,8H,6-7H2,1H3,(H2,15,16,17,18)
InChIKey
CCENZYREFLROEA-UHFFFAOYSA-N
Compound name
1-[2-(5-bromothiophen-2-yl)ethyl]-3-(5-methylpyridin-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.98126 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.98854 155.4
[M+Na]+ 377.97048 167.3
[M-H]- 353.97398 163.6
[M+NH4]+ 373.01508 173.6
[M+K]+ 393.94442 152.3
[M+H-H2O]+ 337.97852 154.3
[M+HCOO]- 399.97946 168.5
[M+CH3COO]- 413.99511 208.9
[M+Na-2H]- 375.95593 158.3
[M]+ 354.98071 175.2
[M]- 354.98181 175.2
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.