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

literature stripe

Patent stripe

patents stripe