CID 539568

1-(1,3-benzothiazol-2-yl)ethan-1-one

Structural Information

Molecular Formula
C9H7NOS
SMILES
CC(=O)C1=NC2=CC=CC=C2S1
InChI
InChI=1S/C9H7NOS/c1-6(11)9-10-7-4-2-3-5-8(7)12-9/h2-5H,1H3
InChIKey
GSTOPVGJHLPSBJ-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

193
Patents

177.02484 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.03212 133.3
[M+Na]+ 200.01406 144.7
[M-H]- 176.01756 137.8
[M+NH4]+ 195.05866 156.1
[M+K]+ 215.98800 141.7
[M+H-H2O]+ 160.02210 127.9
[M+HCOO]- 222.02304 153.1
[M+CH3COO]- 236.03869 148.2
[M+Na-2H]- 197.99951 138.0
[M]+ 177.02429 137.8
[M]- 177.02539 137.8
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