CID 3008097

4-(4-fluorophenyl)-5-oxo-2-thioxo-4,6,7,8-tetrahydro-1h-quinazoline-3-carbaldehyde

Structural Information

Molecular Formula
C15H13FN2O2S
SMILES
C1CC2=C(C(N(C(=S)N2)C=O)C3=CC=C(C=C3)F)C(=O)C1
InChI
InChI=1S/C15H13FN2O2S/c16-10-6-4-9(5-7-10)14-13-11(2-1-3-12(13)20)17-15(21)18(14)8-19/h4-8,14H,1-3H2,(H,17,21)
InChIKey
UPKKAGURUBRQBO-UHFFFAOYSA-N
Compound name
4-(4-fluorophenyl)-5-oxo-2-sulfanylidene-4,6,7,8-tetrahydro-1H-quinazoline-3-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

304.06818 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.07546 166.9
[M+Na]+ 327.05740 175.5
[M-H]- 303.06090 168.8
[M+NH4]+ 322.10200 180.2
[M+K]+ 343.03134 168.3
[M+H-H2O]+ 287.06544 158.1
[M+HCOO]- 349.06638 175.7
[M+CH3COO]- 363.08203 176.3
[M+Na-2H]- 325.04285 166.6
[M]+ 304.06763 162.7
[M]- 304.06873 162.7
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.