CID 1417566

477329-46-7

Structural Information

Molecular Formula
C29H25N5O3S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC=C(C=C3)OC4=CC=CC=C4)C5=CN=CC=C5
InChI
InChI=1S/C29H25N5O3S/c1-2-36-24-16-12-23(13-17-24)34-28(21-7-6-18-30-19-21)32-33-29(34)38-20-27(35)31-22-10-14-26(15-11-22)37-25-8-4-3-5-9-25/h3-19H,2,20H2,1H3,(H,31,35)
InChIKey
WWORJKDXYOAKJT-UHFFFAOYSA-N
Compound name
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

523.1678 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 524.17508 222.8
[M+Na]+ 546.15702 229.0
[M-H]- 522.16052 233.4
[M+NH4]+ 541.20162 224.0
[M+K]+ 562.13096 220.6
[M+H-H2O]+ 506.16506 209.3
[M+HCOO]- 568.16600 237.1
[M+CH3COO]- 582.18165 229.0
[M+Na-2H]- 544.14247 222.7
[M]+ 523.16725 227.0
[M]- 523.16835 227.0
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.