CID 662853

573970-62-4

Structural Information

Molecular Formula
C20H19N5O3S
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCCO3)C4=CC=CC=N4
InChI
InChI=1S/C20H19N5O3S/c1-2-9-25-19(15-5-3-4-8-21-15)23-24-20(25)29-13-18(26)22-14-6-7-16-17(12-14)28-11-10-27-16/h2-8,12H,1,9-11,13H2,(H,22,26)
InChIKey
ZKCUOBDDKNGJDQ-UHFFFAOYSA-N
Compound name
N-(2,3-dihydro-1,4-benzodioxin-6-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

6
References

0
Patents

409.12085 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.12813 195.7
[M+Na]+ 432.11007 203.2
[M-H]- 408.11357 202.2
[M+NH4]+ 427.15467 200.8
[M+K]+ 448.08401 198.6
[M+H-H2O]+ 392.11811 185.2
[M+HCOO]- 454.11905 206.5
[M+CH3COO]- 468.13470 203.8
[M+Na-2H]- 430.09552 196.8
[M]+ 409.12030 198.9
[M]- 409.12140 198.9
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.