CID 16662948

935685-90-8

Structural Information

Molecular Formula
C18H10FN3S
SMILES
CC1=NC(=CS1)C#CC2=CN=C(C=C2)C3=CC(=CC(=C3)C#N)F
InChI
InChI=1S/C18H10FN3S/c1-12-22-17(11-23-12)4-2-13-3-5-18(21-10-13)15-6-14(9-20)7-16(19)8-15/h3,5-8,10-11H,1H3
InChIKey
SYOSUEIMOYEGKU-UHFFFAOYSA-N
Compound name
3-fluoro-5-[5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyridin-2-yl]benzonitrile
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

30
Patents

319.05795 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.06523 182.0
[M+Na]+ 342.04717 194.6
[M-H]- 318.05067 184.8
[M+NH4]+ 337.09177 190.9
[M+K]+ 358.02111 186.0
[M+H-H2O]+ 302.05521 164.0
[M+HCOO]- 364.05615 187.8
[M+CH3COO]- 378.07180 187.7
[M+Na-2H]- 340.03262 178.7
[M]+ 319.05740 174.1
[M]- 319.05850 174.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe