CID 118708

Propanedinitrile, 2-((4-((2-(2-benzothiazolylthio)ethyl)ethylamino)-2-methylphenyl)methylene)-

Structural Information

Molecular Formula
C22H20N4S2
SMILES
CCN(CCSC1=NC2=CC=CC=C2S1)C3=CC(=C(C=C3)C=C(C#N)C#N)C
InChI
InChI=1S/C22H20N4S2/c1-3-26(10-11-27-22-25-20-6-4-5-7-21(20)28-22)19-9-8-18(16(2)12-19)13-17(14-23)15-24/h4-9,12-13H,3,10-11H2,1-2H3
InChIKey
IOUGHRXCRJHWEF-UHFFFAOYSA-N
Compound name
2-[[4-[2-(1,3-benzothiazol-2-ylsulfanyl)ethyl-ethylamino]-2-methylphenyl]methylidene]propanedinitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.11295 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.12023 211.7
[M+Na]+ 427.10217 222.7
[M-H]- 403.10567 216.8
[M+NH4]+ 422.14677 220.7
[M+K]+ 443.07611 214.7
[M+H-H2O]+ 387.11021 194.9
[M+HCOO]- 449.11115 215.8
[M+CH3COO]- 463.12680 215.9
[M+Na-2H]- 425.08762 207.5
[M]+ 404.11240 207.6
[M]- 404.11350 207.6
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.