CID 1889013

477313-82-9

Structural Information

Molecular Formula
C22H14BrClFN3O2S
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC(=O)NC3=CC(=C(C=C3)F)Cl)C4=CC=C(C=C4)Br
InChI
InChI=1S/C22H14BrClFN3O2S/c23-13-5-8-15(9-6-13)28-21(30)16-3-1-2-4-19(16)27-22(28)31-12-20(29)26-14-7-10-18(25)17(24)11-14/h1-11H,12H2,(H,26,29)
InChIKey
ZGPGSMNHDJGMIN-UHFFFAOYSA-N
Compound name
2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(3-chloro-4-fluorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

516.96625 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.97353 198.6
[M+Na]+ 539.95547 211.8
[M-H]- 515.95897 207.9
[M+NH4]+ 535.00007 208.6
[M+K]+ 555.92941 196.0
[M+H-H2O]+ 499.96351 195.0
[M+HCOO]- 561.96445 207.0
[M+CH3COO]- 575.98010 209.3
[M+Na-2H]- 537.94092 202.1
[M]+ 516.96570 221.7
[M]- 516.96680 221.7
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.