CID 2046148

442642-40-2

Structural Information

Molecular Formula
C17H17N5O3S3
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N)C3=CC=CS3
InChI
InChI=1S/C17H17N5O3S3/c1-2-9-22-16(14-4-3-10-26-14)20-21-17(22)27-11-15(23)19-12-5-7-13(8-6-12)28(18,24)25/h2-8,10H,1,9,11H2,(H,19,23)(H2,18,24,25)
InChIKey
MJBDPFMUWKCKSF-UHFFFAOYSA-N
Compound name
2-[(4-prop-2-enyl-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

3
References

0
Patents

435.04935 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 436.05663 199.7
[M+Na]+ 458.03857 209.9
[M-H]- 434.04207 205.9
[M+NH4]+ 453.08317 209.3
[M+K]+ 474.01251 200.9
[M+H-H2O]+ 418.04661 193.1
[M+HCOO]- 480.04755 208.1
[M+CH3COO]- 494.06320 223.3
[M+Na-2H]- 456.02402 198.8
[M]+ 435.04880 203.7
[M]- 435.04990 203.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.