CID 155820886

2490402-56-5

Structural Information

Molecular Formula
C9H9ClF2N2S
SMILES
CSC1=NC2=C(CC(CC2)(F)F)C(=N1)Cl
InChI
InChI=1S/C9H9ClF2N2S/c1-15-8-13-6-2-3-9(11,12)4-5(6)7(10)14-8/h2-4H2,1H3
InChIKey
BUQHAQOZZPMWGB-UHFFFAOYSA-N
Compound name
4-chloro-6,6-difluoro-2-methylsulfanyl-7,8-dihydro-5H-quinazoline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

250.0143 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 251.02158 143.4
[M+Na]+ 273.00352 154.8
[M-H]- 249.00702 142.9
[M+NH4]+ 268.04812 162.9
[M+K]+ 288.97746 149.4
[M+H-H2O]+ 233.01156 136.1
[M+HCOO]- 295.01250 150.6
[M+CH3COO]- 309.02815 155.3
[M+Na-2H]- 270.98897 147.5
[M]+ 250.01375 143.8
[M]- 250.01485 143.8
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.