CID 3001157

181305-34-0

Structural Information

Molecular Formula
C17H14FN5OS
SMILES
COC1=C(C(=C(C=C1)F)CCNC(=S)NC2=NC=C(C=C2)C#N)C#N
InChI
InChI=1S/C17H14FN5OS/c1-24-15-4-3-14(18)12(13(15)9-20)6-7-21-17(25)23-16-5-2-11(8-19)10-22-16/h2-5,10H,6-7H2,1H3,(H2,21,22,23,25)
InChIKey
XERIEOGWOGJQKP-UHFFFAOYSA-N
Compound name
1-[2-(2-cyano-6-fluoro-3-methoxyphenyl)ethyl]-3-(5-cyanopyridin-2-yl)thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

355.0903 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 356.09758 189.3
[M+Na]+ 378.07952 198.1
[M-H]- 354.08302 191.9
[M+NH4]+ 373.12412 196.6
[M+K]+ 394.05346 193.3
[M+H-H2O]+ 338.08756 171.4
[M+HCOO]- 400.08850 196.7
[M+CH3COO]- 414.10415 237.4
[M+Na-2H]- 376.06497 187.2
[M]+ 355.08975 181.4
[M]- 355.09085 181.4
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.