CID 1051915

502553-59-5

Structural Information

Molecular Formula
C22H20N4O2S2
SMILES
COC1=CC=C(C=C1)CNC(=O)CSC2=NN=C(N2C3=CC=CC=C3)C4=CC=CS4
InChI
InChI=1S/C22H20N4O2S2/c1-28-18-11-9-16(10-12-18)14-23-20(27)15-30-22-25-24-21(19-8-5-13-29-19)26(22)17-6-3-2-4-7-17/h2-13H,14-15H2,1H3,(H,23,27)
InChIKey
ZTPOXVPRSONXFP-UHFFFAOYSA-N
Compound name
N-[(4-methoxyphenyl)methyl]-2-[(4-phenyl-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

436.10278 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.11006 199.4
[M+Na]+ 459.09200 209.4
[M-H]- 435.09550 209.9
[M+NH4]+ 454.13660 209.4
[M+K]+ 475.06594 201.9
[M+H-H2O]+ 419.10004 190.9
[M+HCOO]- 481.10098 214.1
[M+CH3COO]- 495.11663 209.2
[M+Na-2H]- 457.07745 197.3
[M]+ 436.10223 206.2
[M]- 436.10333 206.2
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.