CID 3852432

538336-46-8

Structural Information

Molecular Formula
C26H24N4O3S
SMILES
CC1=CC(=C(C=C1)C)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)C(=O)OC)C4=CC=CC=C4
InChI
InChI=1S/C26H24N4O3S/c1-17-9-10-18(2)22(15-17)30-24(19-7-5-4-6-8-19)28-29-26(30)34-16-23(31)27-21-13-11-20(12-14-21)25(32)33-3/h4-15H,16H2,1-3H3,(H,27,31)
InChIKey
HBRZSYSOWZZOOG-UHFFFAOYSA-N
Compound name
methyl 4-[[2-[[4-(2,5-dimethylphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

472.15692 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 473.16420 213.3
[M+Na]+ 495.14614 227.9
[M+NH4]+ 490.19074 218.8
[M+K]+ 511.12008 220.2
[M-H]- 471.14964 219.8
[M+Na-2H]- 493.13159 222.8
[M]+ 472.15637 217.7
[M]- 472.15747 217.7
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.