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 215.8
[M+Na]+ 511.15228 222.5
[M-H]- 487.15578 224.4
[M+NH4]+ 506.19688 219.0
[M+K]+ 527.12622 215.3
[M+H-H2O]+ 471.16032 203.9
[M+HCOO]- 533.16126 230.6
[M+CH3COO]- 547.17691 222.8
[M+Na-2H]- 509.13773 214.7
[M]+ 488.16251 220.4
[M]- 488.16361 220.4
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.