CID 3630207

618880-71-0

Structural Information

Molecular Formula
C23H16Br2ClN3O2S
SMILES
CC1=CC(=C(C(=C1)Br)NC(=O)CSC2=NC3=CC=CC=C3C(=O)N2C4=CC=C(C=C4)Cl)Br
InChI
InChI=1S/C23H16Br2ClN3O2S/c1-13-10-17(24)21(18(25)11-13)28-20(30)12-32-23-27-19-5-3-2-4-16(19)22(31)29(23)15-8-6-14(26)7-9-15/h2-11H,12H2,1H3,(H,28,30)
InChIKey
DCKPHLOLHKDWKF-UHFFFAOYSA-N
Compound name
2-[3-(4-chlorophenyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(2,6-dibromo-4-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

590.90186 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 591.90914 185.8
[M+Na]+ 613.89108 197.1
[M-H]- 589.89458 195.9
[M+NH4]+ 608.93568 195.5
[M+K]+ 629.86502 179.7
[M+H-H2O]+ 573.89912 192.2
[M+HCOO]- 635.90006 191.7
[M+CH3COO]- 649.91571 196.5
[M+Na-2H]- 611.87653 189.7
[M]+ 590.90131 224.4
[M]- 590.90241 224.4
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.