CID 482483

{[(4-methylphenyl)sulfonyl]amino}-n-(4-{[(5-sulfamoyl(1,3,4-thiadiazol-2-yl))amino]sulfonyl}phenyl)carboxamide

Structural Information

Molecular Formula
C16H16N6O7S4
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NN=C(S3)S(=O)(=O)N
InChI
InChI=1S/C16H16N6O7S4/c1-10-2-6-12(7-3-10)32(26,27)21-14(23)18-11-4-8-13(9-5-11)33(28,29)22-15-19-20-16(30-15)31(17,24)25/h2-9H,1H3,(H,19,22)(H2,17,24,25)(H2,18,21,23)
InChIKey
MHEJGMDDJRYBDE-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)sulfonyl-3-[4-[(5-sulfamoyl-1,3,4-thiadiazol-2-yl)sulfamoyl]phenyl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

531.99634 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 533.00362 221.3
[M+Na]+ 554.98556 225.6
[M-H]- 530.98906 223.9
[M+NH4]+ 550.03016 223.2
[M+K]+ 570.95950 215.5
[M+H-H2O]+ 514.99360 213.7
[M+HCOO]- 576.99454 222.4
[M+CH3COO]- 591.01019 239.7
[M+Na-2H]- 552.97101 231.4
[M]+ 531.99579 219.1
[M]- 531.99689 219.1
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.