CID 3001154

181305-28-2

Structural Information

Molecular Formula
C17H16ClFN4OS
SMILES
CCOC1=C(C(=C(C=C1)F)CCNC(=S)NC2=NC=C(C=C2)C#N)Cl
InChI
InChI=1S/C17H16ClFN4OS/c1-2-24-14-5-4-13(19)12(16(14)18)7-8-21-17(25)23-15-6-3-11(9-20)10-22-15/h3-6,10H,2,7-8H2,1H3,(H2,21,22,23,25)
InChIKey
DUNMXVXAKKVRJV-UHFFFAOYSA-N
Compound name
1-[2-(2-chloro-3-ethoxy-6-fluorophenyl)ethyl]-3-(5-cyanopyridin-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

378.07175 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.07903 188.1
[M+Na]+ 401.06097 197.9
[M-H]- 377.06447 191.2
[M+NH4]+ 396.10557 198.6
[M+K]+ 417.03491 190.5
[M+H-H2O]+ 361.06901 173.0
[M+HCOO]- 423.06995 197.6
[M+CH3COO]- 437.08560 228.1
[M+Na-2H]- 399.04642 187.5
[M]+ 378.07120 186.2
[M]- 378.07230 186.2
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.