CID 91301

Einecs 246-660-5

Structural Information

Molecular Formula
C18H15Cl2N5S
SMILES
CCN(CCC#N)C1=CC=C(C=C1)N=NC2=NC3=C(S2)C(=CC(=C3)Cl)Cl
InChI
InChI=1S/C18H15Cl2N5S/c1-2-25(9-3-8-21)14-6-4-13(5-7-14)23-24-18-22-16-11-12(19)10-15(20)17(16)26-18/h4-7,10-11H,2-3,9H2,1H3
InChIKey
IUDDBYNVUAFFAK-UHFFFAOYSA-N
Compound name
3-[4-[(5,7-dichloro-1,3-benzothiazol-2-yl)diazenyl]-N-ethylanilino]propanenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.0425 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.04978 202.9
[M+Na]+ 426.03172 215.8
[M-H]- 402.03522 210.8
[M+NH4]+ 421.07632 216.8
[M+K]+ 442.00566 207.4
[M+H-H2O]+ 386.03976 188.1
[M+HCOO]- 448.04070 214.4
[M+CH3COO]- 462.05635 212.0
[M+Na-2H]- 424.01717 203.5
[M]+ 403.04195 207.3
[M]- 403.04305 207.3
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.