CID 3678971

442641-51-2

Structural Information

Molecular Formula
C17H17N5O4S2
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N)C3=CC=CO3
InChI
InChI=1S/C17H17N5O4S2/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
UMKSLRIKRQNADB-UHFFFAOYSA-N
Compound name
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

419.0722 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 420.07948 197.0
[M+Na]+ 442.06142 206.8
[M-H]- 418.06492 204.9
[M+NH4]+ 437.10602 205.8
[M+K]+ 458.03536 201.2
[M+H-H2O]+ 402.06946 189.7
[M+HCOO]- 464.07040 210.5
[M+CH3COO]- 478.08605 221.5
[M+Na-2H]- 440.04687 196.7
[M]+ 419.07165 203.2
[M]- 419.07275 203.2
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.