CID 10821187

6-acetylbenzothiazole

Structural Information

Molecular Formula
C9H7NOS
SMILES
CC(=O)C1=CC2=C(C=C1)N=CS2
InChI
InChI=1S/C9H7NOS/c1-6(11)7-2-3-8-9(4-7)12-5-10-8/h2-5H,1H3
InChIKey
KHIQJRVZQJFYKD-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-6-yl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
Patents

177.02484 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 178.03212 134.0
[M+Na]+ 200.01406 147.7
[M+NH4]+ 195.05866 143.9
[M+K]+ 215.98800 140.7
[M-H]- 176.01756 136.4
[M+Na-2H]- 197.99951 140.8
[M]+ 177.02429 137.2
[M]- 177.02539 137.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

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Patent stripe

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