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]+ 534.180576 227.0
[M+Na]+ 556.162518 230.8
[M-H]- 532.166024 236.4
[M+NH4]+ 551.207123 228.6
[M+K]+ 572.136458 220.4
[M+H-H2O]+ 516.170560 218.7
[M+HCOO]- 578.171501 242.6
[M+CH3COO]- 592.187151 242.3
[M+Na-2H]- 554.147966 227.4
[M]+ 533.17275142 231.2
[M]- 533.17384858 231.2
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.