CID 3857465

540774-98-9

Structural Information

Molecular Formula
C22H24N4OS2
SMILES
CC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2CC=C)CSC3=CC=C(C=C3)C
InChI
InChI=1S/C22H24N4OS2/c1-4-13-26-20(14-28-19-11-7-17(3)8-12-19)24-25-22(26)29-15-21(27)23-18-9-5-16(2)6-10-18/h4-12H,1,13-15H2,2-3H3,(H,23,27)
InChIKey
NBSIVVAUZRZADH-UHFFFAOYSA-N
Compound name
N-(4-methylphenyl)-2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.13916 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.14644 199.3
[M+Na]+ 447.12838 207.7
[M-H]- 423.13188 205.2
[M+NH4]+ 442.17298 208.2
[M+K]+ 463.10232 198.5
[M+H-H2O]+ 407.13642 190.0
[M+HCOO]- 469.13736 209.7
[M+CH3COO]- 483.15301 207.5
[M+Na-2H]- 445.11383 195.7
[M]+ 424.13861 204.2
[M]- 424.13971 204.2
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.