CID 612040

2-bromobenzothiazole

Structural Information

Molecular Formula
C7H4BrNS
SMILES
C1=CC=C2C(=C1)N=C(S2)Br
InChI
InChI=1S/C7H4BrNS/c8-7-9-5-3-1-2-4-6(5)10-7/h1-4H
InChIKey
DRLMMVPCYXFPEP-UHFFFAOYSA-N
Compound name
2-bromo-1,3-benzothiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1260
Patents

212.92477 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.93205 126.0
[M+Na]+ 235.91399 142.1
[M-H]- 211.91749 133.6
[M+NH4]+ 230.95859 151.3
[M+K]+ 251.88793 130.8
[M+H-H2O]+ 195.92203 127.7
[M+HCOO]- 257.92297 145.3
[M+CH3COO]- 271.93862 143.7
[M+Na-2H]- 233.89944 134.7
[M]+ 212.92422 148.4
[M]- 212.92532 148.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe