CID 16077833

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

Structural Information

Molecular Formula
C27H30Cl2N6OS
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CCN4CCCCC4)Cl)Cl
InChI
InChI=1S/C27H30Cl2N6OS/c1-27(2,3)20-10-12-24(22(29)17-20)35-26(31-32-33-35)37-18-25(36)30-23-11-9-19(16-21(23)28)8-7-15-34-13-5-4-6-14-34/h9-12,16-17H,4-6,13-15,18H2,1-3H3,(H,30,36)
InChIKey
CMTYJCGBXKVODF-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(3-piperidin-1-ylprop-1-ynyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.1579 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.16518 230.8
[M+Na]+ 579.14712 238.4
[M-H]- 555.15062 231.9
[M+NH4]+ 574.19172 231.0
[M+K]+ 595.12106 227.8
[M+H-H2O]+ 539.15516 212.3
[M+HCOO]- 601.15610 223.6
[M+CH3COO]- 615.17175 232.7
[M+Na-2H]- 577.13257 223.8
[M]+ 556.15735 226.8
[M]- 556.15845 226.8
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.