CID 2470491

2-(1,3-benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile

Structural Information

Molecular Formula
C12H9ClN2S
SMILES
C/C(=C(/C#N)\C1=NC2=CC=CC=C2S1)/CCl
InChI
InChI=1S/C12H9ClN2S/c1-8(6-13)9(7-14)12-15-10-4-2-3-5-11(10)16-12/h2-5H,6H2,1H3/b9-8+
InChIKey
RMMQZJVCETZXHO-CMDGGOBGSA-N
Compound name
(E)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

248.0175 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.02478 149.4
[M+Na]+ 271.00672 162.4
[M+NH4]+ 266.05132 155.3
[M+K]+ 286.98066 151.8
[M-H]- 247.01022 144.3
[M+Na-2H]- 268.99217 153.0
[M]+ 248.01695 149.7
[M]- 248.01805 149.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

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No literature data available for this compound.

Patent stripe

No patent data available for this compound.