CID 3001150

181305-23-7

Structural Information

Molecular Formula
C16H16BrF2N3OS
SMILES
CCOC1=C(C(=C(C=C1)F)CCNC(=S)NC2=NC=C(C=C2)Br)F
InChI
InChI=1S/C16H16BrF2N3OS/c1-2-23-13-5-4-12(18)11(15(13)19)7-8-20-16(24)22-14-6-3-10(17)9-21-14/h3-6,9H,2,7-8H2,1H3,(H2,20,21,22,24)
InChIKey
GLQCTOKPQDLBOJ-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(3-ethoxy-2,6-difluorophenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

6
Patents

415.01654 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.02382 177.1
[M+Na]+ 438.00576 187.7
[M-H]- 414.00926 182.4
[M+NH4]+ 433.05036 190.6
[M+K]+ 453.97970 172.6
[M+H-H2O]+ 398.01380 172.4
[M+HCOO]- 460.01474 191.3
[M+CH3COO]- 474.03039 222.5
[M+Na-2H]- 435.99121 179.0
[M]+ 415.01599 195.9
[M]- 415.01709 195.9
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