CID 16077807

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

Structural Information

Molecular Formula
C26H32Cl2N6O2S
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)OCCN4CCCCC4)Cl)Cl
InChI
InChI=1S/C26H32Cl2N6O2S/c1-26(2,3)18-7-10-23(21(28)15-18)34-25(30-31-32-34)37-17-24(35)29-22-9-8-19(16-20(22)27)36-14-13-33-11-5-4-6-12-33/h7-10,15-16H,4-6,11-14,17H2,1-3H3,(H,29,35)
InChIKey
HMWKUOCDHUCFJC-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(2-piperidin-1-ylethoxy)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

562.16846 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.17574 230.7
[M+Na]+ 585.15768 236.0
[M-H]- 561.16118 235.8
[M+NH4]+ 580.20228 231.6
[M+K]+ 601.13162 227.9
[M+H-H2O]+ 545.16572 218.4
[M+HCOO]- 607.16666 228.1
[M+CH3COO]- 621.18231 234.6
[M+Na-2H]- 583.14313 226.0
[M]+ 562.16791 235.0
[M]- 562.16901 235.0
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.