CID 112758

61852-41-3

Structural Information

Molecular Formula
C20H19Cl2N5S
SMILES
CCCCN(CCC#N)C1=CC=C(C=C1)N=NC2=NC3=CC(=C(C=C3S2)Cl)Cl
InChI
InChI=1S/C20H19Cl2N5S/c1-2-3-10-27(11-4-9-23)15-7-5-14(6-8-15)25-26-20-24-18-12-16(21)17(22)13-19(18)28-20/h5-8,12-13H,2-4,10-11H2,1H3
InChIKey
YRHWNRQCJVPPIQ-UHFFFAOYSA-N
Compound name
3-[N-butyl-4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]anilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.07382 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.08110 210.2
[M+Na]+ 454.06304 222.3
[M-H]- 430.06654 217.8
[M+NH4]+ 449.10764 223.1
[M+K]+ 470.03698 213.5
[M+H-H2O]+ 414.07108 195.1
[M+HCOO]- 476.07202 221.1
[M+CH3COO]- 490.08767 218.6
[M+Na-2H]- 452.04849 210.0
[M]+ 431.07327 215.2
[M]- 431.07437 215.2
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.