CID 3087303

113849-29-9

Structural Information

Molecular Formula
C23H19BrN4O4S
SMILES
CC1=CC=C(C=C1)NC(=O)NS(=O)(=O)C2=CC=C(C=C2)N3C(=NC4=C(C3=O)C=C(C=C4)Br)C
InChI
InChI=1S/C23H19BrN4O4S/c1-14-3-6-17(7-4-14)26-23(30)27-33(31,32)19-10-8-18(9-11-19)28-15(2)25-21-12-5-16(24)13-20(21)22(28)29/h3-13H,1-2H3,(H2,26,27,30)
InChIKey
BDWUMUKOCSELLA-UHFFFAOYSA-N
Compound name
1-[4-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)phenyl]sulfonyl-3-(4-methylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.03107 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.03835 203.8
[M+Na]+ 549.02029 214.5
[M-H]- 525.02379 214.3
[M+NH4]+ 544.06489 211.7
[M+K]+ 564.99423 201.0
[M+H-H2O]+ 509.02833 199.8
[M+HCOO]- 571.02927 216.9
[M+CH3COO]- 585.04492 240.9
[M+Na-2H]- 547.00574 209.9
[M]+ 526.03052 225.6
[M]- 526.03162 225.6
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.