CID 3008099

3-[4-(4-fluorophenyl)-5-oxo-2-thioxo-4,6,7,8-tetrahydro-1h-quinazolin-3-yl]propanenitrile

Structural Information

Molecular Formula
C17H16FN3OS
SMILES
C1CC2=C(C(N(C(=S)N2)CCC#N)C3=CC=C(C=C3)F)C(=O)C1
InChI
InChI=1S/C17H16FN3OS/c18-12-7-5-11(6-8-12)16-15-13(3-1-4-14(15)22)20-17(23)21(16)10-2-9-19/h5-8,16H,1-4,10H2,(H,20,23)
InChIKey
OBICEJHRIJRPTK-UHFFFAOYSA-N
Compound name
3-[4-(4-fluorophenyl)-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-1H-quinazolin-3-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

329.09982 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 330.10710 175.8
[M+Na]+ 352.08904 185.7
[M-H]- 328.09254 176.6
[M+NH4]+ 347.13364 186.8
[M+K]+ 368.06298 176.7
[M+H-H2O]+ 312.09708 160.7
[M+HCOO]- 374.09802 181.2
[M+CH3COO]- 388.11367 183.0
[M+Na-2H]- 350.07449 174.5
[M]+ 329.09927 166.7
[M]- 329.10037 166.7
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.