CID 3870973

618432-21-6

Structural Information

Molecular Formula
C22H14Br2FN3O2S
SMILES
C1=CC=C2C(=C1)C(=O)N(C(=N2)SCC(=O)NC3=C(C=C(C=C3)Br)F)C4=CC=C(C=C4)Br
InChI
InChI=1S/C22H14Br2FN3O2S/c23-13-5-8-15(9-6-13)28-21(30)16-3-1-2-4-18(16)27-22(28)31-12-20(29)26-19-10-7-14(24)11-17(19)25/h1-11H,12H2,(H,26,29)
InChIKey
JPUXGNANEZDUSB-UHFFFAOYSA-N
Compound name
N-(4-bromo-2-fluorophenyl)-2-[3-(4-bromophenyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

560.9158 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 561.92308 182.7
[M+Na]+ 583.90502 192.9
[M-H]- 559.90852 191.7
[M+NH4]+ 578.94962 192.2
[M+K]+ 599.87896 176.2
[M+H-H2O]+ 543.91306 188.1
[M+HCOO]- 605.91400 191.7
[M+CH3COO]- 619.92965 193.1
[M+Na-2H]- 581.89047 187.1
[M]+ 560.91525 218.4
[M]- 560.91635 218.4
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.