CID 3002988

1-(6-bromo-2-pyridyl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea

Structural Information

Molecular Formula
C14H12BrF2N3S
SMILES
C1=CC(=C(C(=C1)F)CCNC(=S)NC2=NC(=CC=C2)Br)F
InChI
InChI=1S/C14H12BrF2N3S/c15-12-5-2-6-13(19-12)20-14(21)18-8-7-9-10(16)3-1-4-11(9)17/h1-6H,7-8H2,(H2,18,19,20,21)
InChIKey
MHNANWRLACUCQQ-UHFFFAOYSA-N
Compound name
1-(6-bromopyridin-2-yl)-3-[2-(2,6-difluorophenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

370.99033 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.99761 165.3
[M+Na]+ 393.97955 176.3
[M-H]- 369.98305 170.7
[M+NH4]+ 389.02415 180.4
[M+K]+ 409.95349 161.1
[M+H-H2O]+ 353.98759 161.2
[M+HCOO]- 415.98853 180.1
[M+CH3COO]- 430.00418 213.8
[M+Na-2H]- 391.96500 168.8
[M]+ 370.98978 181.9
[M]- 370.99088 181.9
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.