CID 3737492

577770-14-0

Structural Information

Molecular Formula
C18H16N4O4S
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCO3)C4=CC=CO4
InChI
InChI=1S/C18H16N4O4S/c1-2-7-22-17(14-4-3-8-24-14)20-21-18(22)27-10-16(23)19-12-5-6-13-15(9-12)26-11-25-13/h2-6,8-9H,1,7,10-11H2,(H,19,23)
InChIKey
KPTPPGFFPXLWGX-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-yl)-2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

384.08923 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 385.09651 187.7
[M+Na]+ 407.07845 198.0
[M-H]- 383.08195 198.6
[M+NH4]+ 402.12305 198.4
[M+K]+ 423.05239 197.0
[M+H-H2O]+ 367.08649 182.1
[M+HCOO]- 429.08743 204.7
[M+CH3COO]- 443.10308 199.2
[M+Na-2H]- 405.06390 186.2
[M]+ 384.08868 196.9
[M]- 384.08978 196.9
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.