CID 1994600

579439-80-8

Structural Information

Molecular Formula
C19H20N4O3S2
SMILES
COC1=C(C=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)C3=CC=CS3)OC
InChI
InChI=1S/C19H20N4O3S2/c1-4-9-23-18(16-6-5-10-27-16)21-22-19(23)28-12-17(24)20-13-7-8-14(25-2)15(11-13)26-3/h4-8,10-11H,1,9,12H2,2-3H3,(H,20,24)
InChIKey
NJKJLILUWDXPSL-UHFFFAOYSA-N
Compound name
N-(3,4-dimethoxyphenyl)-2-[(4-prop-2-enyl-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

416.0977 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.10498 195.7
[M+Na]+ 439.08692 205.9
[M-H]- 415.09042 203.3
[M+NH4]+ 434.13152 206.9
[M+K]+ 455.06086 199.4
[M+H-H2O]+ 399.09496 187.7
[M+HCOO]- 461.09590 209.9
[M+CH3COO]- 475.11155 222.2
[M+Na-2H]- 437.07237 192.0
[M]+ 416.09715 204.9
[M]- 416.09825 204.9
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.