CID 16078041

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

Structural Information

Molecular Formula
C26H20BrCl2N7O3S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=CC(=C3)Br)Cl)Cl)NC(=O)C4=CC=[N+](C=C4)[O-]
InChI
InChI=1S/C26H20BrCl2N7O3S/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
GTBGBLFHWAMZCT-UHFFFAOYSA-N
Compound name
N-[4-[4-[[2-[1-(5-bromo-2-chlorophenyl)tetrazol-5-yl]sulfanylacetyl]amino]-3-chlorophenyl]-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

658.9909 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 659.99818 231.5
[M+Na]+ 681.98012 240.8
[M-H]- 657.98362 233.9
[M+NH4]+ 677.02472 230.7
[M+K]+ 697.95406 221.4
[M+H-H2O]+ 641.98816 224.2
[M+HCOO]- 703.98910 228.8
[M+CH3COO]- 718.00475 248.1
[M+Na-2H]- 679.96557 231.7
[M]+ 658.99035 244.0
[M]- 658.99145 244.0
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.