CID 3865271

N-(2,3-dimethylphenyl)-2-{[4-(4-methoxyphenyl)-5-(phenoxymethyl)-4h-1,2,4-triazol-3-yl]sulfanyl}acetamide

Structural Information

Molecular Formula
C26H26N4O3S
SMILES
CC1=C(C(=CC=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)COC4=CC=CC=C4)C
InChI
InChI=1S/C26H26N4O3S/c1-18-8-7-11-23(19(18)2)27-25(31)17-34-26-29-28-24(16-33-22-9-5-4-6-10-22)30(26)20-12-14-21(32-3)15-13-20/h4-15H,16-17H2,1-3H3,(H,27,31)
InChIKey
HUJZDDQHPQMFCG-UHFFFAOYSA-N
Compound name
N-(2,3-dimethylphenyl)-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

474.17258 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.17986 215.0
[M+Na]+ 497.16180 229.9
[M+NH4]+ 492.20640 220.8
[M+K]+ 513.13574 221.4
[M-H]- 473.16530 221.9
[M+Na-2H]- 495.14725 224.8
[M]+ 474.17203 219.6
[M]- 474.17313 219.6
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.