CID 3001149

03eg2fi7dg

Structural Information

Molecular Formula
C15H14BrF2N3OS
SMILES
COC1=C(C(=C(C=C1)F)CCNC(=S)NC2=NC=C(C=C2)Br)F
InChI
InChI=1S/C15H14BrF2N3OS/c1-22-12-4-3-11(17)10(14(12)18)6-7-19-15(23)21-13-5-2-9(16)8-20-13/h2-5,8H,6-7H2,1H3,(H2,19,20,21,23)
InChIKey
HINMFTUIHCBZCY-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-(2,6-difluoro-3-methoxyphenyl)ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

18
Patents

401.0009 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.00818 172.8
[M+Na]+ 423.99012 183.9
[M-H]- 399.99362 178.3
[M+NH4]+ 419.03472 186.8
[M+K]+ 439.96406 169.0
[M+H-H2O]+ 383.99816 168.3
[M+HCOO]- 445.99910 187.4
[M+CH3COO]- 460.01475 219.7
[M+Na-2H]- 421.97557 175.2
[M]+ 401.00035 191.3
[M]- 401.00145 191.3
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