CID 16077908

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

Structural Information

Molecular Formula
C21H19Cl2N5OS
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#C)Cl)Cl
InChI
InChI=1S/C21H19Cl2N5OS/c1-5-13-6-8-17(15(22)10-13)24-19(29)12-30-20-25-26-27-28(20)18-9-7-14(11-16(18)23)21(2,3)4/h1,6-11H,12H2,2-4H3,(H,24,29)
InChIKey
OWSTZRLEQAFGIT-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-(2-chloro-4-ethynylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.06873 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.07601 210.6
[M+Na]+ 482.05795 221.9
[M-H]- 458.06145 212.2
[M+NH4]+ 477.10255 216.2
[M+K]+ 498.03189 212.7
[M+H-H2O]+ 442.06599 194.4
[M+HCOO]- 504.06693 208.8
[M+CH3COO]- 518.08258 216.0
[M+Na-2H]- 480.04340 206.1
[M]+ 459.06818 210.4
[M]- 459.06928 210.4
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.