CID 3087301

113849-27-7

Structural Information

Molecular Formula
C24H20Br2N4O4S
SMILES
CC1=CC=C(C=C1)NC(=O)NS(=O)(=O)C2=CC(=C(C=C2)N3C(=NC4=C(C3=O)C=C(C=C4Br)Br)C)C
InChI
InChI=1S/C24H20Br2N4O4S/c1-13-4-6-17(7-5-13)28-24(32)29-35(33,34)18-8-9-21(14(2)10-18)30-15(3)27-22-19(23(30)31)11-16(25)12-20(22)26/h4-12H,1-3H3,(H2,28,29,32)
InChIKey
RTVCMCKUXDWYAB-UHFFFAOYSA-N
Compound name
1-[4-(6,8-dibromo-2-methyl-4-oxoquinazolin-3-yl)-3-methylphenyl]sulfonyl-3-(4-methylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

617.9572 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 618.96448 193.8
[M+Na]+ 640.94642 202.8
[M-H]- 616.94992 203.6
[M+NH4]+ 635.99102 200.9
[M+K]+ 656.92036 186.8
[M+H-H2O]+ 600.95446 198.3
[M+HCOO]- 662.95540 202.3
[M+CH3COO]- 676.97105 251.4
[M+Na-2H]- 638.93187 198.4
[M]+ 617.95665 230.5
[M]- 617.95775 230.5
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.