CID 16077939

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

Structural Information

Molecular Formula
C27H20Cl2F3N7O3S
SMILES
CC(C)(C#CC1=CC(=C(C=C1)NC(=O)CSC2=NN=NN2C3=C(C=CC(=C3)C(F)(F)F)Cl)Cl)NC(=O)C4=CC=[N+](C=C4)[O-]
InChI
InChI=1S/C27H20Cl2F3N7O3S/c1-26(2,34-24(41)17-8-11-38(42)12-9-17)10-7-16-3-6-21(20(29)13-16)33-23(40)15-43-25-35-36-37-39(25)22-14-18(27(30,31)32)4-5-19(22)28/h3-6,8-9,11-14H,15H2,1-2H3,(H,33,40)(H,34,41)
InChIKey
NWCMPRXSSNGNHA-UHFFFAOYSA-N
Compound name
N-[4-[3-chloro-4-[[2-[1-[2-chloro-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

649.06775 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 650.07503 243.4
[M+Na]+ 672.05697 249.2
[M-H]- 648.06047 240.8
[M+NH4]+ 667.10157 238.2
[M+K]+ 688.03091 235.8
[M+H-H2O]+ 632.06501 227.2
[M+HCOO]- 694.06595 235.0
[M+CH3COO]- 708.08160 252.0
[M+Na-2H]- 670.04242 241.5
[M]+ 649.06720 236.3
[M]- 649.06830 236.3
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.