CID 16684420

Nsc661190

Structural Information

Molecular Formula
C30H27ClN4O4Sn
SMILES
CC1=NN(C(=C1C(=O)C)O[Sn](C2=CC=CC=C2)(OC3=C(C(=NN3C4=CC=CC=C4)C)C(=O)C)Cl)C5=CC=CC=C5
InChI
InChI=1S/2C12H12N2O2.C6H5.ClH.Sn/c2*1-8-11(9(2)15)12(16)14(13-8)10-6-4-3-5-7-10;1-2-4-6-5-3-1;;/h2*3-7,16H,1-2H3;1-5H;1H;/q;;;;+3/p-3
InChIKey
JNGCBKGCWRWACW-UHFFFAOYSA-K
Compound name
1-[5-[(4-acetyl-5-methyl-2-phenylpyrazol-3-yl)oxy-chloro-phenylstannyl]oxy-3-methyl-1-phenylpyrazol-4-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

662.0743 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 663.08158 250.7
[M+Na]+ 685.06352 257.6
[M-H]- 661.06702 262.2
[M+NH4]+ 680.10812 251.9
[M+K]+ 701.03746 250.6
[M+H-H2O]+ 645.07156 236.5
[M+HCOO]- 707.07250 261.4
[M+CH3COO]- 721.08815 256.2
[M+Na-2H]- 683.04897 244.3
[M]+ 662.07375 258.9
[M]- 662.07485 258.9
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.