CID 21149571

78520-83-9

Structural Information

Molecular Formula
C19H17Cl2N5S
SMILES
CCN(CCC#N)C1=CC(=C(C=C1)N=NC2=NC3=C(S2)C(=C(C=C3)Cl)Cl)C
InChI
InChI=1S/C19H17Cl2N5S/c1-3-26(10-4-9-22)13-5-7-15(12(2)11-13)24-25-19-23-16-8-6-14(20)17(21)18(16)27-19/h5-8,11H,3-4,10H2,1-2H3
InChIKey
CMEXZDOMJFDAOA-UHFFFAOYSA-N
Compound name
3-[4-[(6,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethyl-3-methylanilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

417.05817 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 418.06545 207.4
[M+Na]+ 440.04739 220.6
[M-H]- 416.05089 215.5
[M+NH4]+ 435.09199 221.1
[M+K]+ 456.02133 212.1
[M+H-H2O]+ 400.05543 192.7
[M+HCOO]- 462.05637 218.6
[M+CH3COO]- 476.07202 216.4
[M+Na-2H]- 438.03284 207.0
[M]+ 417.05762 212.5
[M]- 417.05872 212.5
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.