CID 206323

49579-50-2

Structural Information

Molecular Formula
C15H10FN3O2S
SMILES
CC1=NC2=C(C=C(C=C2)F)C(=S)N1C3=CC=C(C=C3)[N+](=O)[O-]
InChI
InChI=1S/C15H10FN3O2S/c1-9-17-14-7-2-10(16)8-13(14)15(22)18(9)11-3-5-12(6-4-11)19(20)21/h2-8H,1H3
InChIKey
DQIOKFNGYHZSBD-UHFFFAOYSA-N
Compound name
6-fluoro-2-methyl-3-(4-nitrophenyl)quinazoline-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.0478 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.05508 166.0
[M+Na]+ 338.03702 176.3
[M-H]- 314.04052 170.6
[M+NH4]+ 333.08162 178.8
[M+K]+ 354.01096 165.4
[M+H-H2O]+ 298.04506 160.7
[M+HCOO]- 360.04600 182.0
[M+CH3COO]- 374.06165 200.9
[M+Na-2H]- 336.02247 171.5
[M]+ 315.04725 165.7
[M]- 315.04835 165.7
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.