CID 169502

Rhc 3281

Structural Information

Molecular Formula
C13H14ClN3O2S
SMILES
C1CN(CCN1)C(=O)CN2C3=C(C=CC(=C3)Cl)SC2=O
InChI
InChI=1S/C13H14ClN3O2S/c14-9-1-2-11-10(7-9)17(13(19)20-11)8-12(18)16-5-3-15-4-6-16/h1-2,7,15H,3-6,8H2
InChIKey
RPRUIZPTDDIOHH-UHFFFAOYSA-N
Compound name
5-chloro-3-(2-oxo-2-piperazin-1-ylethyl)-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

6
Patents

311.04953 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.05681 166.7
[M+Na]+ 334.03875 176.6
[M-H]- 310.04225 169.4
[M+NH4]+ 329.08335 181.2
[M+K]+ 350.01269 170.1
[M+H-H2O]+ 294.04679 159.5
[M+HCOO]- 356.04773 174.0
[M+CH3COO]- 370.06338 177.1
[M+Na-2H]- 332.02420 166.7
[M]+ 311.04898 168.3
[M]- 311.05008 168.3
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