CID 3002125

Schembl7018245

Structural Information

Molecular Formula
C14H12BrN3O2S
SMILES
C1OC2=C(O1)C=C(C=C2)CNC(=S)NC3=NC=C(C=C3)Br
InChI
InChI=1S/C14H12BrN3O2S/c15-10-2-4-13(16-7-10)18-14(21)17-6-9-1-3-11-12(5-9)20-8-19-11/h1-5,7H,6,8H2,(H2,16,17,18,21)
InChIKey
XDIBDWAXBRCCPE-UHFFFAOYSA-N
Compound name
1-(1,3-benzodioxol-5-ylmethyl)-3-(5-bromo-2-pyridinyl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

364.98337 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 365.99065 168.3
[M+Na]+ 387.97259 179.1
[M-H]- 363.97609 178.4
[M+NH4]+ 383.01719 183.7
[M+K]+ 403.94653 168.5
[M+H-H2O]+ 347.98063 167.2
[M+HCOO]- 409.98157 183.7
[M+CH3COO]- 423.99722 181.5
[M+Na-2H]- 385.95804 174.5
[M]+ 364.98282 189.0
[M]- 364.98392 189.0
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