CID 16077851

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

Structural Information

Molecular Formula
C24H23Cl2N5OS
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)C#CC4CC4)Cl)Cl
InChI
InChI=1S/C24H23Cl2N5OS/c1-24(2,3)17-9-11-21(19(26)13-17)31-23(28-29-30-31)33-14-22(32)27-20-10-8-16(12-18(20)25)7-6-15-4-5-15/h8-13,15H,4-5,14H2,1-3H3,(H,27,32)
InChIKey
LUKMIBXVZYFJJH-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(2-cyclopropylethynyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.10004 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.10732 211.3
[M+Na]+ 522.08926 226.4
[M-H]- 498.09276 216.5
[M+NH4]+ 517.13386 213.2
[M+K]+ 538.06320 213.4
[M+H-H2O]+ 482.09730 198.0
[M+HCOO]- 544.09824 212.0
[M+CH3COO]- 558.11389 217.4
[M+Na-2H]- 520.07471 207.9
[M]+ 499.09949 214.2
[M]- 499.10059 214.2
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.