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]+ 249.024776 161.5
[M+Na]+ 271.006718 174.5
[M-H]- 247.010224 165.0
[M+NH4]+ 266.051323 180.1
[M+K]+ 286.980658 167.3
[M+H-H2O]+ 231.014760 149.4
[M+HCOO]- 293.015701 171.4
[M+CH3COO]- 307.031351 172.7
[M+Na-2H]- 268.992166 162.4
[M]+ 248.01695142 161.1
[M]- 248.01804858 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.