CID 1892095

618413-28-8

Structural Information

Molecular Formula
C22H23N7O4S2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)S(=O)(=O)NC3=NC(=NC(=C3)C)C)C4=CC=CO4
InChI
InChI=1S/C22H23N7O4S2/c1-4-29-21(18-6-5-11-33-18)26-27-22(29)34-13-20(30)25-16-7-9-17(10-8-16)35(31,32)28-19-12-14(2)23-15(3)24-19/h5-12H,4,13H2,1-3H3,(H,25,30)(H,23,24,28)
InChIKey
SWROCIOCHRZWIJ-UHFFFAOYSA-N
Compound name
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.1253 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.13258 218.4
[M+Na]+ 536.11452 228.7
[M-H]- 512.11802 228.1
[M+NH4]+ 531.15912 221.3
[M+K]+ 552.08846 222.2
[M+H-H2O]+ 496.12256 210.2
[M+HCOO]- 558.12350 229.8
[M+CH3COO]- 572.13915 226.3
[M+Na-2H]- 534.09997 217.9
[M]+ 513.12475 226.8
[M]- 513.12585 226.8
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.