CID 3021441

Brn 4704339

Structural Information

Molecular Formula
C18H13FN2S
SMILES
C1=CC=C(C=C1)C2=CC(C(C(=S)N2)C#N)C3=CC=C(C=C3)F
InChI
InChI=1S/C18H13FN2S/c19-14-8-6-12(7-9-14)15-10-17(13-4-2-1-3-5-13)21-18(22)16(15)11-20/h1-10,15-16H,(H,21,22)
InChIKey
BXAZKSYAXYGTLH-UHFFFAOYSA-N
Compound name
4-(4-fluorophenyl)-6-phenyl-2-sulfanylidene-3,4-dihydro-1H-pyridine-3-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

308.07834 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.08562 175.2
[M+Na]+ 331.06756 186.0
[M-H]- 307.07106 179.6
[M+NH4]+ 326.11216 187.0
[M+K]+ 347.04150 176.3
[M+H-H2O]+ 291.07560 159.8
[M+HCOO]- 353.07654 185.1
[M+CH3COO]- 367.09219 183.7
[M+Na-2H]- 329.05301 174.5
[M]+ 308.07779 166.1
[M]- 308.07889 166.1
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

No patent data available for this compound.