CID 1982477

578761-02-1

Structural Information

Molecular Formula
C18H18N6O3S2
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)S(=O)(=O)N)C3=CC=CC=N3
InChI
InChI=1S/C18H18N6O3S2/c1-2-11-24-17(15-5-3-4-10-20-15)22-23-18(24)28-12-16(25)21-13-6-8-14(9-7-13)29(19,26)27/h2-10H,1,11-12H2,(H,21,25)(H2,19,26,27)
InChIKey
YSHXBUPBUUKHOT-UHFFFAOYSA-N
Compound name
2-[(4-prop-2-enyl-5-pyridin-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

430.0882 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.09548 198.3
[M+Na]+ 453.07742 206.6
[M-H]- 429.08092 202.9
[M+NH4]+ 448.12202 204.3
[M+K]+ 469.05136 198.2
[M+H-H2O]+ 413.08546 189.2
[M+HCOO]- 475.08640 208.3
[M+CH3COO]- 489.10205 225.0
[M+Na-2H]- 451.06287 199.0
[M]+ 430.08765 200.8
[M]- 430.08875 200.8
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.