CID 1993130

566880-27-1

Structural Information

Molecular Formula
C17H17ClN4O2S2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC(=C(C=C2)OC)Cl)C3=CC=CS3
InChI
InChI=1S/C17H17ClN4O2S2/c1-3-22-16(14-5-4-8-25-14)20-21-17(22)26-10-15(23)19-11-6-7-13(24-2)12(18)9-11/h4-9H,3,10H2,1-2H3,(H,19,23)
InChIKey
OKTSIINIZFOMFB-UHFFFAOYSA-N
Compound name
N-(3-chloro-4-methoxyphenyl)-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

0
Patents

408.04816 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.05544 191.0
[M+Na]+ 431.03738 202.7
[M-H]- 407.04088 199.0
[M+NH4]+ 426.08198 203.7
[M+K]+ 447.01132 195.5
[M+H-H2O]+ 391.04542 183.8
[M+HCOO]- 453.04636 200.9
[M+CH3COO]- 467.06201 201.6
[M+Na-2H]- 429.02283 187.4
[M]+ 408.04761 200.7
[M]- 408.04871 200.7
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

No patent data available for this compound.