CID 3001767

Hi-240

Structural Information

Molecular Formula
C14H13BrFN3S
SMILES
C1=CC=C(C(=C1)CCNC(=S)NC2=NC=C(C=C2)Br)F
InChI
InChI=1S/C14H13BrFN3S/c15-11-5-6-13(18-9-11)19-14(20)17-8-7-10-3-1-2-4-12(10)16/h1-6,9H,7-8H2,(H2,17,18,19,20)
InChIKey
MIJLSRZJDIBHJU-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(2-fluorophenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

12
References

177
Patents

352.99976 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.00704 161.5
[M+Na]+ 375.98898 171.8
[M-H]- 351.99248 168.0
[M+NH4]+ 371.03358 177.1
[M+K]+ 391.96292 157.0
[M+H-H2O]+ 335.99702 158.3
[M+HCOO]- 397.99796 177.4
[M+CH3COO]- 412.01361 210.2
[M+Na-2H]- 373.97443 166.4
[M]+ 352.99921 178.9
[M]- 353.00031 178.9
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