CID 663336

578733-12-7

Structural Information

Molecular Formula
C19H19N5O3S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCCO3)C4=CC=CC=N4
InChI
InChI=1S/C19H19N5O3S/c1-2-24-18(14-5-3-4-8-20-14)22-23-19(24)28-12-17(25)21-13-6-7-15-16(11-13)27-10-9-26-15/h3-8,11H,2,9-10,12H2,1H3,(H,21,25)
InChIKey
YIYRKNVSQSDBFM-UHFFFAOYSA-N
Compound name
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[(4-ethyl-5-pyridin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

6
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

patents stripe