CID 16078028

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

Structural Information

Molecular Formula
C27H19Cl3F3N7O3S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C(=CC(=C3)C(F)(F)F)Cl)Cl)Cl)NC(=O)C4=CC=[N+](C=C4)[O-]
InChI
InChI=1S/C27H19Cl3F3N7O3S/c1-26(2,35-24(42)16-6-9-39(43)10-7-16)8-5-15-3-4-20(18(28)11-15)34-22(41)14-44-25-36-37-38-40(25)21-13-17(27(31,32)33)12-19(29)23(21)30/h3-4,6-7,9-13H,14H2,1-2H3,(H,34,41)(H,35,42)
InChIKey
UMJAQFVFBUEXPM-UHFFFAOYSA-N
Compound name
N-[4-[3-chloro-4-[[2-[1-[2,3-dichloro-5-(trifluoromethyl)phenyl]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

683.02875 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 684.03603 245.6
[M+Na]+ 706.01797 251.5
[M-H]- 682.02147 242.4
[M+NH4]+ 701.06257 239.9
[M+K]+ 721.99191 238.9
[M+H-H2O]+ 666.02601 230.0
[M+HCOO]- 728.02695 232.9
[M+CH3COO]- 742.04260 255.7
[M+Na-2H]- 704.00342 242.4
[M]+ 683.02820 239.5
[M]- 683.02930 239.5
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.