CID 978627

301681-47-0

Structural Information

Molecular Formula
C18H16BrN3O4S
SMILES
CC1=C(ON=C1C)NS(=O)(=O)C2=CC=C(C=C2)NC(=O)C3=CC=C(C=C3)Br
InChI
InChI=1S/C18H16BrN3O4S/c1-11-12(2)21-26-18(11)22-27(24,25)16-9-7-15(8-10-16)20-17(23)13-3-5-14(19)6-4-13/h3-10,22H,1-2H3,(H,20,23)
InChIKey
AIGYUEMACHJVEF-UHFFFAOYSA-N
Compound name
4-bromo-N-[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]benzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

449.0045 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.011776 188.2
[M+Na]+ 471.993718 199.2
[M-H]- 447.997224 200.5
[M+NH4]+ 467.038323 200.3
[M+K]+ 487.967658 187.6
[M+H-H2O]+ 432.001760 185.9
[M+HCOO]- 494.002701 204.8
[M+CH3COO]- 508.018351 225.2
[M+Na-2H]- 469.979166 192.3
[M]+ 449.00395142 210.9
[M]- 449.00504858 210.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.