CID 1071892

557072-89-6

Structural Information

Molecular Formula
C17H16N4O3S2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC3=C(C=C2)OCO3)C4=CC=CS4
InChI
InChI=1S/C17H16N4O3S2/c1-2-21-16(14-4-3-7-25-14)19-20-17(21)26-9-15(22)18-11-5-6-12-13(8-11)24-10-23-12/h3-8H,2,9-10H2,1H3,(H,18,22)
InChIKey
QMDQLRWXAVFZAB-UHFFFAOYSA-N
Compound name
N-(1,3-benzodioxol-5-yl)-2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

388.06638 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.07366 185.5
[M+Na]+ 411.05560 197.2
[M-H]- 387.05910 196.0
[M+NH4]+ 406.10020 198.5
[M+K]+ 427.02954 194.9
[M+H-H2O]+ 371.06364 181.1
[M+HCOO]- 433.06458 199.0
[M+CH3COO]- 447.08023 197.2
[M+Na-2H]- 409.04105 183.3
[M]+ 388.06583 194.6
[M]- 388.06693 194.6
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