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 168.2
[M+Na]+ 355.01260 175.9
[M-H]- 331.01610 171.0
[M+NH4]+ 350.05720 179.7
[M+K]+ 370.98654 171.2
[M+H-H2O]+ 315.02064 161.6
[M+HCOO]- 377.02158 174.4
[M+CH3COO]- 391.03723 199.0
[M+Na-2H]- 352.99805 169.2
[M]+ 332.02283 170.0
[M]- 332.02393 170.0
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.