CID 5102007

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

Structural Information

Molecular Formula
C27H27N5O5S
SMILES
CCOC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=C(C=C(C=C3)C)C)COC4=CC=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C27H27N5O5S/c1-4-36-21-11-12-22(24(15-21)32(34)35)28-26(33)17-38-27-30-29-25(16-37-20-8-6-5-7-9-20)31(27)23-13-10-18(2)14-19(23)3/h5-15H,4,16-17H2,1-3H3,(H,28,33)
InChIKey
DBVGYHOREQEZAF-UHFFFAOYSA-N
Compound name
2-[[4-(2,4-dimethylphenyl)-5-(phenoxymethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethoxy-2-nitrophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

533.1733 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.18058 224.7
[M+Na]+ 556.16252 238.6
[M+NH4]+ 551.20712 228.8
[M+K]+ 572.13646 233.9
[M-H]- 532.16602 231.8
[M+Na-2H]- 554.14797 233.0
[M]+ 533.17275 228.9
[M]- 533.17385 228.9
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.