CID 3067561

81735-48-0

Structural Information

Molecular Formula
C21H23N3OS
SMILES
CC1(C2=CC=CC=C2SC(=N1)CN3CCNC(C3=O)C4=CC=CC=C4)C
InChI
InChI=1S/C21H23N3OS/c1-21(2)16-10-6-7-11-17(16)26-18(23-21)14-24-13-12-22-19(20(24)25)15-8-4-3-5-9-15/h3-11,19,22H,12-14H2,1-2H3
InChIKey
YDOAIUKZGXHXMY-UHFFFAOYSA-N
Compound name
1-[(4,4-dimethyl-1,3-benzothiazin-2-yl)methyl]-3-phenylpiperazin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

365.1562 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.16348 187.6
[M+Na]+ 388.14542 194.6
[M-H]- 364.14892 191.8
[M+NH4]+ 383.19002 198.4
[M+K]+ 404.11936 186.8
[M+H-H2O]+ 348.15346 176.8
[M+HCOO]- 410.15440 195.1
[M+CH3COO]- 424.17005 195.3
[M+Na-2H]- 386.13087 189.1
[M]+ 365.15565 184.1
[M]- 365.15675 184.1
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

No patent data available for this compound.