CID 3087302

113849-28-8

Structural Information

Molecular Formula
C22H17BrN4O4S
SMILES
CC1=NC2=C(C=C(C=C2)Br)C(=O)N1C3=CC=C(C=C3)S(=O)(=O)NC(=O)NC4=CC=CC=C4
InChI
InChI=1S/C22H17BrN4O4S/c1-14-24-20-12-7-15(23)13-19(20)21(28)27(14)17-8-10-18(11-9-17)32(30,31)26-22(29)25-16-5-3-2-4-6-16/h2-13H,1H3,(H2,25,26,29)
InChIKey
LWEBURKBTIIELT-UHFFFAOYSA-N
Compound name
1-[4-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]sulfonyl-3-phenylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

512.0154 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 513.02268 198.9
[M+Na]+ 535.00462 209.4
[M-H]- 511.00812 209.3
[M+NH4]+ 530.04922 207.2
[M+K]+ 550.97856 195.9
[M+H-H2O]+ 495.01266 195.1
[M+HCOO]- 557.01360 212.4
[M+CH3COO]- 571.02925 237.0
[M+Na-2H]- 532.99007 206.2
[M]+ 512.01485 220.1
[M]- 512.01595 220.1
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.