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 227.0
[M+Na]+ 556.16252 230.8
[M-H]- 532.16602 236.4
[M+NH4]+ 551.20712 228.6
[M+K]+ 572.13646 220.4
[M+H-H2O]+ 516.17056 218.7
[M+HCOO]- 578.17150 242.6
[M+CH3COO]- 592.18715 242.3
[M+Na-2H]- 554.14797 227.4
[M]+ 533.17275 231.2
[M]- 533.17385 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.