CID 5760314

301312-77-6

Structural Information

Molecular Formula
C16H9BrN2S
SMILES
C1=CC=C2C(=C1)N=C(S2)/C(=C/C3=CC(=CC=C3)Br)/C#N
InChI
InChI=1S/C16H9BrN2S/c17-13-5-3-4-11(9-13)8-12(10-18)16-19-14-6-1-2-7-15(14)20-16/h1-9H/b12-8+
InChIKey
SDBCWWJQCAQXGD-XYOKQWHBSA-N
Compound name
(E)-2-(1,3-benzothiazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

339.96698 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 340.97426 171.1
[M+Na]+ 362.95620 187.4
[M-H]- 338.95970 178.1
[M+NH4]+ 358.00080 188.8
[M+K]+ 378.93014 171.9
[M+H-H2O]+ 322.96424 163.9
[M+HCOO]- 384.96518 186.6
[M+CH3COO]- 398.98083 183.6
[M+Na-2H]- 360.94165 174.5
[M]+ 339.96643 185.6
[M]- 339.96753 185.6
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.