CID 2776256

54223-20-0

Structural Information

Molecular Formula
C9H6BrNOS
SMILES
C1=CC=C2C(=C1)N=C(S2)C(=O)CBr
InChI
InChI=1S/C9H6BrNOS/c10-5-7(12)9-11-6-3-1-2-4-8(6)13-9/h1-4H,5H2
InChIKey
AYWGYNKWZWBMSV-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-yl)-2-bromoethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

72
Patents

254.93535 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.94263 135.9
[M+Na]+ 277.92457 140.0
[M+NH4]+ 272.96917 141.8
[M+K]+ 293.89851 139.6
[M-H]- 253.92807 136.6
[M+Na-2H]- 275.91002 139.9
[M]+ 254.93480 136.0
[M]- 254.93590 136.0
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