CID 3086356

Benzenepropanamine, n-(4-((dichloro-2-benzothiazolyl)azo)phenyl)-n-methyl-

Structural Information

Molecular Formula
C23H20Cl2N4S
SMILES
CN(CCCC1=CC=CC=C1)C2=CC=C(C=C2)N=NC3=NC4=CC(=C(C=C4S3)Cl)Cl
InChI
InChI=1S/C23H20Cl2N4S/c1-29(13-5-8-16-6-3-2-4-7-16)18-11-9-17(10-12-18)27-28-23-26-21-14-19(24)20(25)15-22(21)30-23/h2-4,6-7,9-12,14-15H,5,8,13H2,1H3
InChIKey
VCTPQXYCVZZODD-UHFFFAOYSA-N
Compound name
4-[(5,6-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-methyl-N-(3-phenylpropyl)aniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

454.07858 Da
Monoisotopic Mass

8.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.08586 209.4
[M+Na]+ 477.06780 219.5
[M-H]- 453.07130 222.0
[M+NH4]+ 472.11240 222.8
[M+K]+ 493.04174 211.6
[M+H-H2O]+ 437.07584 199.5
[M+HCOO]- 499.07678 224.3
[M+CH3COO]- 513.09243 219.7
[M+Na-2H]- 475.05325 211.3
[M]+ 454.07803 220.1
[M]- 454.07913 220.1
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.