CID 2776256

1-(1,3-benzothiazol-2-yl)-2-bromoethanone

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

75
Patents

254.93535 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.942626 138.3
[M+Na]+ 277.924568 153.1
[M-H]- 253.928074 145.5
[M+NH4]+ 272.969173 161.7
[M+K]+ 293.898508 141.7
[M+H-H2O]+ 237.932610 139.4
[M+HCOO]- 299.933551 156.2
[M+CH3COO]- 313.949201 154.8
[M+Na-2H]- 275.910016 144.9
[M]+ 254.93480142 161.3
[M]- 254.93589858 161.3
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