CID 3002121

Hi-443

Structural Information

Molecular Formula
C12H12BrN3S2
SMILES
C1=CSC(=C1)CCNC(=S)NC2=NC=C(C=C2)Br
InChI
InChI=1S/C12H12BrN3S2/c13-9-3-4-11(15-8-9)16-12(17)14-6-5-10-2-1-7-18-10/h1-4,7-8H,5-6H2,(H2,14,15,16,17)
InChIKey
GAIBJCKASOWHGH-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-(2-thiophen-2-ylethyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

14
References

109
Patents

340.9656 Da
Monoisotopic Mass

3.2
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

patents stripe