CID 16077715

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

Structural Information

Molecular Formula
C31H25Cl2F3N6O3S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=C(N2C3=C(C=C(C=C3)C4CC4)Cl)C(F)(F)F)Cl)NC(=O)C5=CC=[N+](C=C5)[O-]
InChI
InChI=1S/C31H25Cl2F3N6O3S/c1-30(2,38-27(44)20-10-13-41(45)14-11-20)12-9-18-3-7-24(22(32)15-18)37-26(43)17-46-29-40-39-28(31(34,35)36)42(29)25-8-6-21(16-23(25)33)19-4-5-19/h3,6-8,10-11,13-16,19H,4-5,17H2,1-2H3,(H,37,43)(H,38,44)
InChIKey
DEHVEUMQZRXOOG-UHFFFAOYSA-N
Compound name
N-[4-[3-chloro-4-[[2-[[4-(2-chloro-4-cyclopropylphenyl)-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]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

688.1038 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.11108 236.0
[M+Na]+ 711.09302 245.9
[M-H]- 687.09652 237.9
[M+NH4]+ 706.13762 229.0
[M+K]+ 727.06696 228.7
[M+H-H2O]+ 671.10106 224.1
[M+HCOO]- 733.10200 231.3
[M+CH3COO]- 747.11765 259.1
[M+Na-2H]- 709.07847 234.7
[M]+ 688.10325 233.0
[M]- 688.10435 233.0
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.