CID 1995159

586994-47-0

Structural Information

Molecular Formula
C19H17N5O3S
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCO3)C4=CC=CC=N4
InChI
InChI=1S/C19H17N5O3S/c1-2-9-24-18(14-5-3-4-8-20-14)22-23-19(24)28-11-17(25)21-13-6-7-15-16(10-13)27-12-26-15/h2-8,10H,1,9,11-12H2,(H,21,25)
InChIKey
FYUNHCKFFVGFRZ-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-yl)-2-[(4-prop-2-enyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

395.10522 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 396.11250 191.2
[M+Na]+ 418.09444 200.2
[M-H]- 394.09794 199.0
[M+NH4]+ 413.13904 199.2
[M+K]+ 434.06838 196.5
[M+H-H2O]+ 378.10248 182.5
[M+HCOO]- 440.10342 204.9
[M+CH3COO]- 454.11907 200.8
[M+Na-2H]- 416.07989 190.6
[M]+ 395.10467 196.8
[M]- 395.10577 196.8
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.