CID 1298859

477318-63-1

Structural Information

Molecular Formula
C25H24N6O3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=C(C=CC(=C3)NC(=O)C)OC)C4=CC=NC=C4
InChI
InChI=1S/C25H24N6O3S/c1-16-4-7-20(8-5-16)31-24(18-10-12-26-13-11-18)29-30-25(31)35-15-23(33)28-21-14-19(27-17(2)32)6-9-22(21)34-3/h4-14H,15H2,1-3H3,(H,27,32)(H,28,33)
InChIKey
ZSKWOPHTVARQDE-UHFFFAOYSA-N
Compound name
N-(5-acetamido-2-methoxyphenyl)-2-[[4-(4-methylphenyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

488.16306 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 489.17034 214.8
[M+Na]+ 511.15228 228.0
[M+NH4]+ 506.19688 219.0
[M+K]+ 527.12622 221.5
[M-H]- 487.15578 220.7
[M+Na-2H]- 509.13773 224.0
[M]+ 488.16251 218.6
[M]- 488.16361 218.6
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.