CID 16078008

4-pyridinecarboxamide, n-[3-[3-chloro-4-[[2-[[1-(2,5-dichlorophenyl)-1h-tetrazol-5-yl]thio]acetyl]amino]phenyl]-1,1-dimethyl-2-propynyl]-, 1-oxide

Structural Information

Molecular Formula
C26H20Cl3N7O3S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=CC(=C3)Cl)Cl)Cl)NC(=O)C4=CC=[N+](C=C4)[O-]
InChI
InChI=1S/C26H20Cl3N7O3S/c1-26(2,31-24(38)17-8-11-35(39)12-9-17)10-7-16-3-6-21(20(29)13-16)30-23(37)15-40-25-32-33-34-36(25)22-14-18(27)4-5-19(22)28/h3-6,8-9,11-14H,15H2,1-2H3,(H,30,37)(H,31,38)
InChIKey
JRCDZQNIVJPJIW-UHFFFAOYSA-N
Compound name
N-[4-[3-chloro-4-[[2-[1-(2,5-dichlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]phenyl]-2-methylbut-3-yn-2-yl]-1-oxidopyridin-1-ium-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

615.0414 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.04868 241.4
[M+Na]+ 638.03062 247.3
[M-H]- 614.03412 241.0
[M+NH4]+ 633.07522 237.8
[M+K]+ 654.00456 234.6
[M+H-H2O]+ 598.03866 227.5
[M+HCOO]- 660.03960 232.4
[M+CH3COO]- 674.05525 246.4
[M+Na-2H]- 636.01607 238.2
[M]+ 615.04085 237.2
[M]- 615.04195 237.2
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.