CID 3001134

181305-50-0

Structural Information

Molecular Formula
C17H17BrFN5S
SMILES
CN(C)C1=C(C(=C(C=C1)CCNC(=S)NC2=NC=C(C=C2)Br)F)C#N
InChI
InChI=1S/C17H17BrFN5S/c1-24(2)14-5-3-11(16(19)13(14)9-20)7-8-21-17(25)23-15-6-4-12(18)10-22-15/h3-6,10H,7-8H2,1-2H3,(H2,21,22,23,25)
InChIKey
ATPNNLDEQIZTCL-UHFFFAOYSA-N
Compound name
1-(5-bromopyridin-2-yl)-3-[2-[3-cyano-4-(dimethylamino)-2-fluorophenyl]ethyl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

421.0372 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.04448 182.6
[M+Na]+ 444.02642 193.6
[M-H]- 420.02992 187.5
[M+NH4]+ 439.07102 194.2
[M+K]+ 460.00036 179.8
[M+H-H2O]+ 404.03446 171.2
[M+HCOO]- 466.03540 197.0
[M+CH3COO]- 480.05105 236.5
[M+Na-2H]- 442.01187 183.7
[M]+ 421.03665 194.4
[M]- 421.03775 194.4
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.