CID 16077829

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(3-morpholinoprop-1-ynyl)phenyl]acetamide

Structural Information

Molecular Formula
C26H28Cl2N6O2S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CCN4CCOCC4)Cl)Cl
InChI
InChI=1S/C26H28Cl2N6O2S/c1-26(2,3)19-7-9-23(21(28)16-19)34-25(30-31-32-34)37-17-24(35)29-22-8-6-18(15-20(22)27)5-4-10-33-11-13-36-14-12-33/h6-9,15-16H,10-14,17H2,1-3H3,(H,29,35)
InChIKey
JEZZXKBZDJJMMQ-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(3-morpholin-4-ylprop-1-ynyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

558.13715 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.14443 228.8
[M+Na]+ 581.12637 236.6
[M-H]- 557.12987 230.4
[M+NH4]+ 576.17097 227.6
[M+K]+ 597.10031 227.9
[M+H-H2O]+ 541.13441 210.3
[M+HCOO]- 603.13535 221.3
[M+CH3COO]- 617.15100 231.0
[M+Na-2H]- 579.11182 222.4
[M]+ 558.13660 226.0
[M]- 558.13770 226.0
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.