CID 66707047

2-bromobenzo[d]thiazole-5-carbonitrile

Structural Information

Molecular Formula
C8H3BrN2S
SMILES
C1=CC2=C(C=C1C#N)N=C(S2)Br
InChI
InChI=1S/C8H3BrN2S/c9-8-11-6-3-5(4-10)1-2-7(6)12-8/h1-3H
InChIKey
BPUCPVRLVCZBJC-UHFFFAOYSA-N
Compound name
2-bromo-1,3-benzothiazole-5-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

17
Patents

237.92003 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 238.92731 136.7
[M+Na]+ 260.90925 154.8
[M-H]- 236.91275 142.4
[M+NH4]+ 255.95385 158.6
[M+K]+ 276.88319 142.0
[M+H-H2O]+ 220.91729 130.8
[M+HCOO]- 282.91823 154.2
[M+CH3COO]- 296.93388 152.0
[M+Na-2H]- 258.89470 143.4
[M]+ 237.91948 152.4
[M]- 237.92058 152.4
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

patents stripe