CID 16684418

Nsc661188

Structural Information

Molecular Formula
C40H31ClN4O4Sn
SMILES
CC1=NN(C(=C1C(=O)C2=CC=CC=C2)O[Sn](C3=CC=CC=C3)(OC4=C(C(=NN4C5=CC=CC=C5)C)C(=O)C6=CC=CC=C6)Cl)C7=CC=CC=C7
InChI
InChI=1S/2C17H14N2O2.C6H5.ClH.Sn/c2*1-12-15(16(20)13-8-4-2-5-9-13)17(21)19(18-12)14-10-6-3-7-11-14;1-2-4-6-5-3-1;;/h2*2-11,21H,1H3;1-5H;1H;/q;;;;+3/p-3
InChIKey
FHLFJJCJNXTZOA-UHFFFAOYSA-K
Compound name
[5-[(4-benzoyl-5-methyl-2-phenylpyrazol-3-yl)oxy-chloro-phenylstannyl]oxy-3-methyl-1-phenylpyrazol-4-yl]-phenylmethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.1056 Da
Monoisotopic Mass

None
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.11288 274.4
[M+Na]+ 809.09482 277.9
[M-H]- 785.09832 289.9
[M+NH4]+ 804.13942 268.7
[M+K]+ 825.06876 269.8
[M+H-H2O]+ 769.10286 256.8
[M+HCOO]- 831.10380 282.7
[M+CH3COO]- 845.11945 276.6
[M+Na-2H]- 807.08027 267.3
[M]+ 786.10505 279.2
[M]- 786.10615 279.2
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.