CID 272711

22258-71-5

Structural Information

Molecular Formula
C9H8ClNOS
SMILES
C1=CC=C2C(=C1)N(C(=O)S2)CCCl
InChI
InChI=1S/C9H8ClNOS/c10-5-6-11-7-3-1-2-4-8(7)13-9(11)12/h1-4H,5-6H2
InChIKey
VZRAYMNDMPDPBO-UHFFFAOYSA-N
Compound name
3-(2-chloroethyl)-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

25
Patents

213.00151 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.00879 139.7
[M+Na]+ 235.99073 153.0
[M-H]- 211.99423 144.4
[M+NH4]+ 231.03533 162.3
[M+K]+ 251.96467 147.7
[M+H-H2O]+ 195.99877 135.1
[M+HCOO]- 257.99971 155.8
[M+CH3COO]- 272.01536 154.6
[M+Na-2H]- 233.97618 144.3
[M]+ 213.00096 147.0
[M]- 213.00206 147.0
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