CID 3800880

539811-61-5

Structural Information

Molecular Formula
C26H25N5O6S
SMILES
CCOC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)OC)COC4=CC=CC=C4)[N+](=O)[O-]
InChI
InChI=1S/C26H25N5O6S/c1-3-36-21-13-14-22(23(15-21)31(33)34)27-25(32)17-38-26-29-28-24(16-37-20-7-5-4-6-8-20)30(26)18-9-11-19(35-2)12-10-18/h4-15H,3,16-17H2,1-2H3,(H,27,32)
InChIKey
MTFSDBRXSFRIAR-UHFFFAOYSA-N
Compound name
N-(4-ethoxy-2-nitrophenyl)-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

535.1525 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.15978 223.9
[M+Na]+ 558.14172 226.8
[M-H]- 534.14522 233.0
[M+NH4]+ 553.18632 224.9
[M+K]+ 574.11566 217.3
[M+H-H2O]+ 518.14976 215.4
[M+HCOO]- 580.15070 239.9
[M+CH3COO]- 594.16635 240.3
[M+Na-2H]- 556.12717 225.8
[M]+ 535.15195 228.5
[M]- 535.15305 228.5
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.