CID 42036

4-(3-phenylpropylsulfonyl)-2,3,5,6-tetrachlorobenzonitrile

Structural Information

Molecular Formula
C16H11Cl4NO2S
SMILES
C1=CC=C(C=C1)CCCS(=O)(=O)C2=C(C(=C(C(=C2Cl)Cl)C#N)Cl)Cl
InChI
InChI=1S/C16H11Cl4NO2S/c17-12-11(9-21)13(18)15(20)16(14(12)19)24(22,23)8-4-7-10-5-2-1-3-6-10/h1-3,5-6H,4,7-8H2
InChIKey
BGFXYRWKTITODM-UHFFFAOYSA-N
Compound name
2,3,5,6-tetrachloro-4-(3-phenylpropylsulfonyl)benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.92645 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.93373 194.3
[M+Na]+ 443.91567 207.6
[M-H]- 419.91917 198.7
[M+NH4]+ 438.96027 206.1
[M+K]+ 459.88961 199.1
[M+H-H2O]+ 403.92371 185.0
[M+HCOO]- 465.92465 190.8
[M+CH3COO]- 479.94030 226.7
[M+Na-2H]- 441.90112 192.0
[M]+ 420.92590 195.9
[M]- 420.92700 195.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe