CID 320294

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

Structural Information

Molecular Formula
C10H9NOS
SMILES
CC(=O)CC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C10H9NOS/c1-7(12)6-10-11-8-4-2-3-5-9(8)13-10/h2-5H,6H2,1H3
InChIKey
QFILRFCCYHXDNW-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-yl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

87
Patents

191.04048 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 192.04776 137.9
[M+Na]+ 214.02970 148.9
[M-H]- 190.03320 142.3
[M+NH4]+ 209.07430 160.1
[M+K]+ 230.00364 145.6
[M+H-H2O]+ 174.03774 132.3
[M+HCOO]- 236.03868 157.4
[M+CH3COO]- 250.05433 152.4
[M+Na-2H]- 212.01515 142.1
[M]+ 191.03993 142.8
[M]- 191.04103 142.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.