CID 206326

Brn 0843080

Structural Information

Molecular Formula
C17H12F4N2S
SMILES
CCC1=NC2=C(C=C(C=C2)F)C(=S)N1C3=CC=CC(=C3)C(F)(F)F
InChI
InChI=1S/C17H12F4N2S/c1-2-15-22-14-7-6-11(18)9-13(14)16(24)23(15)12-5-3-4-10(8-12)17(19,20)21/h3-9H,2H2,1H3
InChIKey
CKSSTIGZPWHKLY-UHFFFAOYSA-N
Compound name
2-ethyl-6-fluoro-3-[3-(trifluoromethyl)phenyl]quinazoline-4-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

352.06573 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 353.07301 176.9
[M+Na]+ 375.05495 189.5
[M-H]- 351.05845 177.5
[M+NH4]+ 370.09955 189.5
[M+K]+ 391.02889 180.7
[M+H-H2O]+ 335.06299 164.8
[M+HCOO]- 397.06393 186.6
[M+CH3COO]- 411.07958 186.7
[M+Na-2H]- 373.04040 178.3
[M]+ 352.06518 175.4
[M]- 352.06628 175.4
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.