CID 3714385

477329-42-3

Structural Information

Molecular Formula
C21H17BrN6O3S2
SMILES
C1=CC(=CC=C1NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)Br)C4=CC=NC=C4)S(=O)(=O)N
InChI
InChI=1S/C21H17BrN6O3S2/c22-15-1-5-17(6-2-15)28-20(14-9-11-24-12-10-14)26-27-21(28)32-13-19(29)25-16-3-7-18(8-4-16)33(23,30)31/h1-12H,13H2,(H,25,29)(H2,23,30,31)
InChIKey
JIKBJCITROBBBK-UHFFFAOYSA-N
Compound name
2-[[4-(4-bromophenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

543.9987 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 545.00598 193.3
[M+Na]+ 566.98792 204.7
[M-H]- 542.99142 203.6
[M+NH4]+ 562.03252 199.3
[M+K]+ 582.96186 189.4
[M+H-H2O]+ 526.99596 191.3
[M+HCOO]- 588.99690 202.6
[M+CH3COO]- 603.01255 203.2
[M+Na-2H]- 564.97337 198.2
[M]+ 543.99815 213.8
[M]- 543.99925 213.8
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.