CID 1887954

476484-69-2

Structural Information

Molecular Formula
C21H13Cl2FN2OS
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC3=C(C=CC=C3Cl)F)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C21H13Cl2FN2OS/c22-13-8-10-14(11-9-13)26-20(27)15-4-1-2-7-19(15)25-21(26)28-12-16-17(23)5-3-6-18(16)24/h1-11H,12H2
InChIKey
XGJNRIQEFNJMEB-UHFFFAOYSA-N
Compound name
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-(4-chlorophenyl)quinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.01096 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.01824 193.3
[M+Na]+ 453.00018 206.3
[M-H]- 429.00368 199.9
[M+NH4]+ 448.04478 203.8
[M+K]+ 468.97412 196.3
[M+H-H2O]+ 413.00822 183.0
[M+HCOO]- 475.00916 198.4
[M+CH3COO]- 489.02481 202.9
[M+Na-2H]- 450.98563 194.6
[M]+ 430.01041 199.7
[M]- 430.01151 199.7
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.