CID 16077822

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

Structural Information

Molecular Formula
C27H23Cl2N5OS
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC4=CC=CC=C4)Cl)Cl
InChI
InChI=1S/C27H23Cl2N5OS/c1-27(2,3)20-12-14-24(22(29)16-20)34-26(31-32-33-34)36-17-25(35)30-23-13-11-19(15-21(23)28)10-9-18-7-5-4-6-8-18/h4-8,11-16H,17H2,1-3H3,(H,30,35)
InChIKey
HQGWIJSJGKWAPQ-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(2-phenylethynyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

535.10004 Da
Monoisotopic Mass

7.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 536.10732 231.8
[M+Na]+ 558.08926 242.4
[M-H]- 534.09276 235.0
[M+NH4]+ 553.13386 234.1
[M+K]+ 574.06320 231.0
[M+H-H2O]+ 518.09730 214.0
[M+HCOO]- 580.09824 229.3
[M+CH3COO]- 594.11389 235.5
[M+Na-2H]- 556.07471 226.6
[M]+ 535.09949 231.1
[M]- 535.10059 231.1
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.