CID 1892138

618879-83-7

Structural Information

Molecular Formula
C19H18N4O3S2
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCCO3)C4=CC=CS4
InChI
InChI=1S/C19H18N4O3S2/c1-2-7-23-18(16-4-3-10-27-16)21-22-19(23)28-12-17(24)20-13-5-6-14-15(11-13)26-9-8-25-14/h2-6,10-11H,1,7-9,12H2,(H,20,24)
InChIKey
SNHVQGYGBHBRMC-UHFFFAOYSA-N
Compound name
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-prop-2-enyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

414.08203 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.08931 192.7
[M+Na]+ 437.07125 202.6
[M-H]- 413.07475 201.6
[M+NH4]+ 432.11585 202.3
[M+K]+ 453.04519 198.3
[M+H-H2O]+ 397.07929 186.4
[M+HCOO]- 459.08023 203.2
[M+CH3COO]- 473.09588 202.5
[M+Na-2H]- 435.05670 191.6
[M]+ 414.08148 199.0
[M]- 414.08258 199.0
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.