CID 3001143

Bdbm2155

Structural Information

Molecular Formula
C15H14BrN5S
SMILES
C1=CC=C2C(=C1)NC(=N2)CCNC(=S)NC3=NC=C(C=C3)Br
InChI
InChI=1S/C15H14BrN5S/c16-10-5-6-13(18-9-10)21-15(22)17-8-7-14-19-11-3-1-2-4-12(11)20-14/h1-6,9H,7-8H2,(H,19,20)(H2,17,18,21,22)
InChIKey
BZQJNJHZOGPJJO-UHFFFAOYSA-N
Compound name
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(5-bromopyridin-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

375.01532 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 376.02260 165.1
[M+Na]+ 398.00454 177.1
[M-H]- 374.00804 170.9
[M+NH4]+ 393.04914 179.8
[M+K]+ 413.97848 162.0
[M+H-H2O]+ 358.01258 163.2
[M+HCOO]- 420.01352 180.4
[M+CH3COO]- 434.02917 177.4
[M+Na-2H]- 395.98999 171.9
[M]+ 375.01477 184.5
[M]- 375.01587 184.5
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.