CID 3008094

294199-92-1

Structural Information

Molecular Formula
C14H13FN2OS
SMILES
C1CC2=C(C(NC(=S)N2)C3=CC=C(C=C3)F)C(=O)C1
InChI
InChI=1S/C14H13FN2OS/c15-9-6-4-8(5-7-9)13-12-10(16-14(19)17-13)2-1-3-11(12)18/h4-7,13H,1-3H2,(H2,16,17,19)
InChIKey
WTDFWJVWDIAQKI-UHFFFAOYSA-N
Compound name
4-(4-fluorophenyl)-2-sulfanylidene-1,3,4,6,7,8-hexahydroquinazolin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

276.07327 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.08055 159.8
[M+Na]+ 299.06249 167.5
[M-H]- 275.06599 160.1
[M+NH4]+ 294.10709 173.5
[M+K]+ 315.03643 159.6
[M+H-H2O]+ 259.07053 151.5
[M+HCOO]- 321.07147 167.1
[M+CH3COO]- 335.08712 168.8
[M+Na-2H]- 297.04794 160.2
[M]+ 276.07272 152.4
[M]- 276.07382 152.4
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.