CID 3001131

181305-47-5

Structural Information

Molecular Formula
C16H16BrClFN3OS
SMILES
CCOC1=C(C(=C(C=C1)Cl)CCNC(=S)NC2=NC=C(C=C2)Br)F
InChI
InChI=1S/C16H16BrClFN3OS/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
DRSFMMJLALGGQD-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(6-chloro-3-ethoxy-2-fluorophenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

430.987 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.99428 178.0
[M+Na]+ 453.97622 189.4
[M-H]- 429.97972 184.6
[M+NH4]+ 449.02082 191.9
[M+K]+ 469.95016 173.3
[M+H-H2O]+ 413.98426 175.2
[M+HCOO]- 475.98520 189.0
[M+CH3COO]- 490.00085 223.3
[M+Na-2H]- 451.96167 180.3
[M]+ 430.98645 199.9
[M]- 430.98755 199.9
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

No patent data available for this compound.