CID 16077983

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

Structural Information

Molecular Formula
C27H19Cl2F4N7O3S
SMILES
CC(C)(C#CC1=C(C(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=CC(=C3)C(F)(F)F)Cl)Cl)F)NC(=O)C4=CC=[N+](C=C4)[O-]
InChI
InChI=1S/C27H19Cl2F4N7O3S/c1-26(2,35-24(42)16-8-11-39(43)12-9-16)10-7-15-3-6-19(22(29)23(15)30)34-21(41)14-44-25-36-37-38-40(25)20-13-17(27(31,32)33)4-5-18(20)28/h3-6,8-9,11-13H,14H2,1-2H3,(H,34,41)(H,35,42)
InChIKey
SFLGFEGLDKTQFS-UHFFFAOYSA-N
Compound name
N-[4-[3-chloro-4-[[2-[1-[2-chloro-5-(trifluoromethyl)phenyl]tetrazol-5-yl]sulfanylacetyl]amino]-2-fluorophenyl]-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

667.05835 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 668.06563 243.4
[M+Na]+ 690.04757 249.7
[M-H]- 666.05107 239.9
[M+NH4]+ 685.09217 237.7
[M+K]+ 706.02151 236.3
[M+H-H2O]+ 650.05561 226.7
[M+HCOO]- 712.05655 234.2
[M+CH3COO]- 726.07220 255.2
[M+Na-2H]- 688.03302 240.7
[M]+ 667.05780 236.0
[M]- 667.05890 236.0
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.