CID 4405790

540498-29-1

Structural Information

Molecular Formula
C26H25N3O2S2
SMILES
CC1=CC=C(C=C1)SCC2=NN=C(N2C3=CC=CC(=C3)C)SCC(=O)C4=CC=C(C=C4)OC
InChI
InChI=1S/C26H25N3O2S2/c1-18-7-13-23(14-8-18)32-17-25-27-28-26(29(25)21-6-4-5-19(2)15-21)33-16-24(30)20-9-11-22(31-3)12-10-20/h4-15H,16-17H2,1-3H3
InChIKey
ZZZTWXJEKFJYGM-UHFFFAOYSA-N
Compound name
1-(4-methoxyphenyl)-2-[[4-(3-methylphenyl)-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.13882 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.14610 212.2
[M+Na]+ 498.12804 221.4
[M-H]- 474.13154 221.4
[M+NH4]+ 493.17264 219.0
[M+K]+ 514.10198 212.5
[M+H-H2O]+ 458.13608 202.2
[M+HCOO]- 520.13702 221.9
[M+CH3COO]- 534.15267 220.3
[M+Na-2H]- 496.11349 207.9
[M]+ 475.13827 218.9
[M]- 475.13937 218.9
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.