CID 16077797

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

Structural Information

Molecular Formula
C22H26Cl2N6O3S2
SMILES
CC(C)NS(=O)(=O)C1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=C(C=C3)C(C)(C)C)Cl)Cl
InChI
InChI=1S/C22H26Cl2N6O3S2/c1-13(2)27-35(32,33)15-7-8-18(16(23)11-15)25-20(31)12-34-21-26-28-29-30(21)19-9-6-14(10-17(19)24)22(3,4)5/h6-11,13,27H,12H2,1-5H3,(H,25,31)
InChIKey
MSZVKFAAMLEEPW-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(propan-2-ylsulfamoyl)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.0885 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.09578 224.7
[M+Na]+ 579.07772 232.1
[M-H]- 555.08122 230.0
[M+NH4]+ 574.12232 228.0
[M+K]+ 595.05166 224.5
[M+H-H2O]+ 539.08576 216.9
[M+HCOO]- 601.08670 221.9
[M+CH3COO]- 615.10235 247.0
[M+Na-2H]- 577.06317 223.5
[M]+ 556.08795 232.7
[M]- 556.08905 232.7
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.