CID 35301861

Methyl 4-chloro-3-[(3-oxopiperazin-1-yl)sulfonyl]benzoate

Structural Information

Molecular Formula
C12H13ClN2O5S
SMILES
COC(=O)C1=CC(=C(C=C1)Cl)S(=O)(=O)N2CCNC(=O)C2
InChI
InChI=1S/C12H13ClN2O5S/c1-20-12(17)8-2-3-9(13)10(6-8)21(18,19)15-5-4-14-11(16)7-15/h2-3,6H,4-5,7H2,1H3,(H,14,16)
InChIKey
MDFPLRMXJHHACE-UHFFFAOYSA-N
Compound name
methyl 4-chloro-3-(3-oxopiperazin-1-yl)sulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

332.02338 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.03066 169.8
[M+Na]+ 355.01260 180.6
[M+NH4]+ 350.05720 174.7
[M+K]+ 370.98654 174.9
[M-H]- 331.01610 169.2
[M+Na-2H]- 352.99805 173.5
[M]+ 332.02283 171.5
[M]- 332.02393 171.5
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.