CID 16078155

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

Structural Information

Molecular Formula
C23H22Cl2N6O3S3
SMILES
CC(C)(C)C1=CC(=C(C=C1)N2C(=NN=N2)SCC(=O)NC3=C(C=C(C=C3)NS(=O)(=O)C4=CC=CS4)Cl)Cl
InChI
InChI=1S/C23H22Cl2N6O3S3/c1-23(2,3)14-6-9-19(17(25)11-14)31-22(27-29-30-31)36-13-20(32)26-18-8-7-15(12-16(18)24)28-37(33,34)21-5-4-10-35-21/h4-12,28H,13H2,1-3H3,(H,26,32)
InChIKey
GMTKRDDXMJGIQJ-UHFFFAOYSA-N
Compound name
2-[1-(4-tert-butyl-2-chlorophenyl)tetrazol-5-yl]sulfanyl-N-[2-chloro-4-(thiophen-2-ylsulfonylamino)phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

596.02924 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 597.03652 233.7
[M+Na]+ 619.01846 243.7
[M-H]- 595.02196 242.7
[M+NH4]+ 614.06306 237.8
[M+K]+ 634.99240 234.9
[M+H-H2O]+ 579.02650 227.6
[M+HCOO]- 641.02744 230.8
[M+CH3COO]- 655.04309 239.6
[M+Na-2H]- 617.00391 233.4
[M]+ 596.02869 241.9
[M]- 596.02979 241.9
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.