CID 3001130

181305-45-3

Structural Information

Molecular Formula
C16H17BrFN3O2S
SMILES
COC1=C(C(=C(C=C1)F)CCNC(=S)NC2=NC=C(C=C2)Br)OC
InChI
InChI=1S/C16H17BrFN3O2S/c1-22-13-5-4-12(18)11(15(13)23-2)7-8-19-16(24)21-14-6-3-10(17)9-20-14/h3-6,9H,7-8H2,1-2H3,(H2,19,20,21,24)
InChIKey
BUKTZZDIPVJPGP-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(6-fluoro-2,3-dimethoxyphenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

413.0209 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 414.02818 176.3
[M+Na]+ 436.01012 186.6
[M-H]- 412.01362 182.9
[M+NH4]+ 431.05472 189.8
[M+K]+ 451.98406 172.6
[M+H-H2O]+ 396.01816 172.3
[M+HCOO]- 458.01910 191.7
[M+CH3COO]- 472.03475 222.0
[M+Na-2H]- 433.99557 179.0
[M]+ 413.02035 197.4
[M]- 413.02145 197.4
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.