CID 16078073

2-[1-(4-tert-butyl-2-chloro-phenyl)tetrazol-5-yl]sulfanyl-n-[2-chloro-4-(2-morpholino-2-oxo-ethoxy)phenyl]acetamide

Structural Information

Molecular Formula
C25H28Cl2N6O4S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCC(=O)N4CCOCC4)Cl)Cl
InChI
InChI=1S/C25H28Cl2N6O4S/c1-25(2,3)16-4-7-21(19(27)12-16)33-24(29-30-31-33)38-15-22(34)28-20-6-5-17(13-18(20)26)37-14-23(35)32-8-10-36-11-9-32/h4-7,12-13H,8-11,14-15H2,1-3H3,(H,28,34)
InChIKey
ROMVDUHRFAYIQI-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.12695 Da
Monoisotopic Mass

5.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.13423 230.7
[M+Na]+ 601.11617 236.0
[M-H]- 577.11967 237.1
[M+NH4]+ 596.16077 229.5
[M+K]+ 617.09011 230.6
[M+H-H2O]+ 561.12421 219.3
[M+HCOO]- 623.12515 227.4
[M+CH3COO]- 637.14080 248.9
[M+Na-2H]- 599.10162 226.5
[M]+ 578.12640 236.7
[M]- 578.12750 236.7
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.