CID 2034654

565446-72-2

Structural Information

Molecular Formula
C16H17N5O3S3
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N)C3=CC=CS3
InChI
InChI=1S/C16H17N5O3S3/c1-2-21-15(13-4-3-9-25-13)19-20-16(21)26-10-14(22)18-11-5-7-12(8-6-11)27(17,23)24/h3-9H,2,10H2,1H3,(H,18,22)(H2,17,23,24)
InChIKey
INAYTXPJLOLZPD-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-thiophen-2-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

423.04935 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.05663 195.4
[M+Na]+ 446.03857 205.7
[M-H]- 422.04207 201.7
[M+NH4]+ 441.08317 205.5
[M+K]+ 462.01251 197.5
[M+H-H2O]+ 406.04661 188.9
[M+HCOO]- 468.04755 204.0
[M+CH3COO]- 482.06320 221.2
[M+Na-2H]- 444.02402 194.9
[M]+ 423.04880 199.7
[M]- 423.04990 199.7
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.