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 161.5
[M+Na]+ 271.00672 174.5
[M-H]- 247.01022 165.0
[M+NH4]+ 266.05132 180.1
[M+K]+ 286.98066 167.3
[M+H-H2O]+ 231.01476 149.4
[M+HCOO]- 293.01570 171.4
[M+CH3COO]- 307.03135 172.7
[M+Na-2H]- 268.99217 162.4
[M]+ 248.01695 161.1
[M]- 248.01805 161.1
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.