CID 390420

Nsc687774

Structural Information

Molecular Formula
C21H17IN4O6S2
SMILES
COC1=CC=C(C=C1)NS(=O)(=O)C2=CC3=C(C=C2)N=CN(C3=O)NS(=O)(=O)C4=CC=C(C=C4)I
InChI
InChI=1S/C21H17IN4O6S2/c1-32-16-6-4-15(5-7-16)24-33(28,29)18-10-11-20-19(12-18)21(27)26(13-23-20)25-34(30,31)17-8-2-14(22)3-9-17/h2-13,24-25H,1H3
InChIKey
LFAAFQMOZGKCDG-UHFFFAOYSA-N
Compound name
3-[(4-iodophenyl)sulfonylamino]-N-(4-methoxyphenyl)-4-oxoquinazoline-6-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

611.96344 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 612.97072 227.1
[M+Na]+ 634.95266 227.9
[M-H]- 610.95616 226.8
[M+NH4]+ 629.99726 226.8
[M+K]+ 650.92660 227.0
[M+H-H2O]+ 594.96070 213.3
[M+HCOO]- 656.96164 232.6
[M+CH3COO]- 670.97729 243.8
[M+Na-2H]- 632.93811 223.8
[M]+ 611.96289 229.0
[M]- 611.96399 229.0
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

patents stripe