CID 1516763

539808-61-2

Structural Information

Molecular Formula
C26H26N4O4S
SMILES
CCOC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)COC4=CC=CC=C4
InChI
InChI=1S/C26H26N4O4S/c1-3-33-23-13-9-19(10-14-23)27-25(31)18-35-26-29-28-24(17-34-22-7-5-4-6-8-22)30(26)20-11-15-21(32-2)16-12-20/h4-16H,3,17-18H2,1-2H3,(H,27,31)
InChIKey
PLFAHDADXKSXIE-UHFFFAOYSA-N
Compound name
N-(4-ethoxyphenyl)-2-[[4-(4-methoxyphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

490.16748 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 491.17476 217.1
[M+Na]+ 513.15670 231.1
[M+NH4]+ 508.20130 222.3
[M+K]+ 529.13064 223.0
[M-H]- 489.16020 223.4
[M+Na-2H]- 511.14215 226.8
[M]+ 490.16693 221.3
[M]- 490.16803 221.3
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.