CID 1852894

573941-79-4

Structural Information

Molecular Formula
C17H18N6O3S2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N)C3=CN=CC=C3
InChI
InChI=1S/C17H18N6O3S2/c1-2-23-16(12-4-3-9-19-10-12)21-22-17(23)27-11-15(24)20-13-5-7-14(8-6-13)28(18,25)26/h3-10H,2,11H2,1H3,(H,20,24)(H2,18,25,26)
InChIKey
UWEBAAGRBBGPOA-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-pyridin-3-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

418.0882 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.09548 194.2
[M+Na]+ 441.07742 202.8
[M-H]- 417.08092 199.0
[M+NH4]+ 436.12202 200.8
[M+K]+ 457.05136 195.1
[M+H-H2O]+ 401.08546 185.3
[M+HCOO]- 463.08640 204.4
[M+CH3COO]- 477.10205 222.9
[M+Na-2H]- 439.06287 195.5
[M]+ 418.08765 197.2
[M]- 418.08875 197.2
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.