CID 56971

Ipsapirone

Structural Information

Molecular Formula
C19H23N5O3S
SMILES
C1CN(CCN1CCCCN2C(=O)C3=CC=CC=C3S2(=O)=O)C4=NC=CC=N4
InChI
InChI=1S/C19H23N5O3S/c25-18-16-6-1-2-7-17(16)28(26,27)24(18)11-4-3-10-22-12-14-23(15-13-22)19-20-8-5-9-21-19/h1-2,5-9H,3-4,10-15H2
InChIKey
TZJUVVIWVWFLCD-UHFFFAOYSA-N
Compound name
1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

423
References

7483
Patents

401.15216 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.15944 193.2
[M+Na]+ 424.14138 206.0
[M+NH4]+ 419.18598 199.9
[M+K]+ 440.11532 197.1
[M-H]- 400.14488 195.5
[M+Na-2H]- 422.12683 199.9
[M]+ 401.15161 196.1
[M]- 401.15271 196.1
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