CID 22052241

Ethyl 2-ethoxy-5-[(4-methylpiperazin-1-yl)sulfonyl]benzoate

Structural Information

Molecular Formula
C16H24N2O5S
SMILES
CCOC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)C)C(=O)OCC
InChI
InChI=1S/C16H24N2O5S/c1-4-22-15-7-6-13(12-14(15)16(19)23-5-2)24(20,21)18-10-8-17(3)9-11-18/h6-7,12H,4-5,8-11H2,1-3H3
InChIKey
PPXHOPIYSCYMQM-UHFFFAOYSA-N
Compound name
ethyl 2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

356.1406 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.14788 181.6
[M+Na]+ 379.12982 187.2
[M-H]- 355.13332 184.9
[M+NH4]+ 374.17442 192.0
[M+K]+ 395.10376 184.4
[M+H-H2O]+ 339.13786 173.1
[M+HCOO]- 401.13880 192.3
[M+CH3COO]- 415.15445 210.3
[M+Na-2H]- 377.11527 181.3
[M]+ 356.14005 185.4
[M]- 356.14115 185.4
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

patents stripe