CID 16227820

1172549-33-5

Structural Information

Molecular Formula
C12H14ClN3O4S
SMILES
C1CN(CCN1)S(=O)(=O)C2=C(C=C3C(=C2)OCC(=O)N3)Cl
InChI
InChI=1S/C12H14ClN3O4S/c13-8-5-9-10(20-7-12(17)15-9)6-11(8)21(18,19)16-3-1-14-2-4-16/h5-6,14H,1-4,7H2,(H,15,17)
InChIKey
SLQBRTPABSYODC-UHFFFAOYSA-N
Compound name
6-chloro-7-piperazin-1-ylsulfonyl-4H-1,4-benzoxazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

331.03937 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.046646 169.9
[M+Na]+ 354.028588 177.0
[M-H]- 330.032094 170.6
[M+NH4]+ 349.073193 178.9
[M+K]+ 370.002528 171.8
[M+H-H2O]+ 314.036630 162.7
[M+HCOO]- 376.037571 170.0
[M+CH3COO]- 390.053221 177.9
[M+Na-2H]- 352.014036 173.1
[M]+ 331.03882142 167.0
[M]- 331.03991858 167.0
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.