CID 1071820

557065-71-1

Structural Information

Molecular Formula
C19H19N5O3S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCCO3)C4=CN=CC=C4
InChI
InChI=1S/C19H19N5O3S/c1-2-24-18(13-4-3-7-20-11-13)22-23-19(24)28-12-17(25)21-14-5-6-15-16(10-14)27-9-8-26-15/h3-7,10-11H,2,8-9,12H2,1H3,(H,21,25)
InChIKey
GHEWRJFTJRBOPS-UHFFFAOYSA-N
Compound name
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-pyridin-3-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

397.12085 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.12813 191.7
[M+Na]+ 420.11007 199.4
[M-H]- 396.11357 198.4
[M+NH4]+ 415.15467 197.4
[M+K]+ 436.08401 195.6
[M+H-H2O]+ 380.11811 181.3
[M+HCOO]- 442.11905 202.6
[M+CH3COO]- 456.13470 200.2
[M+Na-2H]- 418.09552 193.3
[M]+ 397.12030 195.3
[M]- 397.12140 195.3
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.