CID 36157

Nta-208

Structural Information

Molecular Formula
C16H20ClN3O3S
SMILES
CC(CN1CCN(CC1)C(=O)CN2C3=C(C=CC(=C3)Cl)SC2=O)O
InChI
InChI=1S/C16H20ClN3O3S/c1-11(21)9-18-4-6-19(7-5-18)15(22)10-20-13-8-12(17)2-3-14(13)24-16(20)23/h2-3,8,11,21H,4-7,9-10H2,1H3
InChIKey
LWEBFLDXXIDUKO-UHFFFAOYSA-N
Compound name
5-chloro-3-[2-[4-(2-hydroxypropyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzothiazol-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

369.0914 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.098676 181.9
[M+Na]+ 392.080618 190.6
[M-H]- 368.084124 184.6
[M+NH4]+ 387.125223 194.1
[M+K]+ 408.054558 184.7
[M+H-H2O]+ 352.088660 174.7
[M+HCOO]- 414.089601 187.3
[M+CH3COO]- 428.105251 209.6
[M+Na-2H]- 390.066066 179.2
[M]+ 369.09085142 185.9
[M]- 369.09194858 185.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe