CID 74036179

62673-90-9

Structural Information

Molecular Formula
C16H17N3O4S
SMILES
CC1CSC(N=C1C(=O)O)C2C(=O)NC(C(=O)N2)C3=CC=CC=C3
InChI
InChI=1S/C16H17N3O4S/c1-8-7-24-15(19-10(8)16(22)23)12-14(21)17-11(13(20)18-12)9-5-3-2-4-6-9/h2-6,8,11-12,15H,7H2,1H3,(H,17,21)(H,18,20)(H,22,23)
InChIKey
NOPWEGGWWFOKMQ-UHFFFAOYSA-N
Compound name
2-(3,6-dioxo-5-phenylpiperazin-2-yl)-5-methyl-5,6-dihydro-2H-1,3-thiazine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

347.09396 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.10124 180.0
[M+Na]+ 370.08318 185.2
[M-H]- 346.08668 181.1
[M+NH4]+ 365.12778 186.9
[M+K]+ 386.05712 178.4
[M+H-H2O]+ 330.09122 171.1
[M+HCOO]- 392.09216 184.7
[M+CH3COO]- 406.10781 204.0
[M+Na-2H]- 368.06863 176.6
[M]+ 347.09341 173.5
[M]- 347.09451 173.5
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.