CID 3002299

Hi-243

Structural Information

Molecular Formula
C14H13Br2N3S
SMILES
C1=CC(=CC=C1CCNC(=S)NC2=NC=C(C=C2)Br)Br
InChI
InChI=1S/C14H13Br2N3S/c15-11-3-1-10(2-4-11)7-8-17-14(20)19-13-6-5-12(16)9-18-13/h1-6,9H,7-8H2,(H2,17,18,19,20)
InChIKey
XNKNFYFBQGCHKH-UHFFFAOYSA-N
Compound name
1-[2-(4-bromophenyl)ethyl]-3-(5-bromopyridin-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

412.91968 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.92696 152.0
[M+Na]+ 435.90890 161.2
[M-H]- 411.91240 159.7
[M+NH4]+ 430.95350 166.5
[M+K]+ 451.88284 143.1
[M+H-H2O]+ 395.91694 158.0
[M+HCOO]- 457.91788 164.4
[M+CH3COO]- 471.93353 220.7
[M+Na-2H]- 433.89435 158.0
[M]+ 412.91913 185.7
[M]- 412.92023 185.7
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