CID 252398

23385-34-4

Structural Information

Molecular Formula
C10H9NOS2
SMILES
CC(=O)CSC1=NC2=CC=CC=C2S1
InChI
InChI=1S/C10H9NOS2/c1-7(12)6-13-10-11-8-4-2-3-5-9(8)14-10/h2-5H,6H2,1H3
InChIKey
YKOPAUBBWPNUKT-UHFFFAOYSA-N
Compound name
1-(1,3-benzothiazol-2-ylsulfanyl)propan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

7
Patents

223.01256 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 224.01984 143.8
[M+Na]+ 246.00178 155.1
[M-H]- 222.00528 147.9
[M+NH4]+ 241.04638 165.0
[M+K]+ 261.97572 150.6
[M+H-H2O]+ 206.00982 138.6
[M+HCOO]- 268.01076 157.7
[M+CH3COO]- 282.02641 157.4
[M+Na-2H]- 243.98723 146.0
[M]+ 223.01201 149.7
[M]- 223.01311 149.7
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