CID 1991011

618414-29-2

Structural Information

Molecular Formula
C18H17N5O3S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCO3)C4=CC=CC=N4
InChI
InChI=1S/C18H17N5O3S/c1-2-23-17(13-5-3-4-8-19-13)21-22-18(23)27-10-16(24)20-12-6-7-14-15(9-12)26-11-25-14/h3-9H,2,10-11H2,1H3,(H,20,24)
InChIKey
OLNYKKGYROGYHF-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-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

0
References

11
Patents

383.10522 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.11250 187.0
[M+Na]+ 406.09444 196.2
[M-H]- 382.09794 195.0
[M+NH4]+ 401.13904 195.6
[M+K]+ 422.06838 193.3
[M+H-H2O]+ 366.10248 178.5
[M+HCOO]- 428.10342 200.9
[M+CH3COO]- 442.11907 197.0
[M+Na-2H]- 404.07989 187.0
[M]+ 383.10467 193.0
[M]- 383.10577 193.0
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

patents stripe