CID 3002994

1-(5-bromopyrimidin-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea

Structural Information

Molecular Formula
C13H11BrF2N4S
SMILES
C1=CC(=C(C(=C1)F)CCNC(=S)NC2=NC=C(C=N2)Br)F
InChI
InChI=1S/C13H11BrF2N4S/c14-8-6-18-12(19-7-8)20-13(21)17-5-4-9-10(15)2-1-3-11(9)16/h1-3,6-7H,4-5H2,(H2,17,18,19,20,21)
InChIKey
LGJWPPFUDRGWMO-UHFFFAOYSA-N
Compound name
1-(5-bromopyrimidin-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

371.9856 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.99288 163.1
[M+Na]+ 394.97482 174.7
[M-H]- 370.97832 167.5
[M+NH4]+ 390.01942 177.0
[M+K]+ 410.94876 159.4
[M+H-H2O]+ 354.98286 158.8
[M+HCOO]- 416.98380 177.2
[M+CH3COO]- 430.99945 213.6
[M+Na-2H]- 392.96027 167.5
[M]+ 371.98505 180.0
[M]- 371.98615 180.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.