CID 9117962

Loc14

Structural Information

Molecular Formula
C16H19N3O2S
SMILES
C1CC1C(=O)N2CCN(CC2)CN3C(=O)C4=CC=CC=C4S3
InChI
InChI=1S/C16H19N3O2S/c20-15(12-5-6-12)18-9-7-17(8-10-18)11-19-16(21)13-3-1-2-4-14(13)22-19/h1-4,12H,5-11H2
InChIKey
YVBSNHLFRIVWFQ-UHFFFAOYSA-N
Compound name
2-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

15
Patents

317.1198 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.12708 176.3
[M+Na]+ 340.10902 186.4
[M-H]- 316.11252 183.2
[M+NH4]+ 335.15362 185.4
[M+K]+ 356.08296 180.0
[M+H-H2O]+ 300.11706 167.8
[M+HCOO]- 362.11800 189.4
[M+CH3COO]- 376.13365 186.1
[M+Na-2H]- 338.09447 175.3
[M]+ 317.11925 179.4
[M]- 317.12035 179.4
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