CID 12134865

2-ethoxy-5-(4-methyl-1-piperazinylsulfonyl)benzoic acid

Structural Information

Molecular Formula
C14H20N2O5S
SMILES
CCOC1=C(C=C(C=C1)S(=O)(=O)N2CCN(CC2)C)C(=O)O
InChI
InChI=1S/C14H20N2O5S/c1-3-21-13-5-4-11(10-12(13)14(17)18)22(19,20)16-8-6-15(2)7-9-16/h4-5,10H,3,6-9H2,1-2H3,(H,17,18)
InChIKey
TXKSEEXWAGLOIY-UHFFFAOYSA-N
Compound name
2-ethoxy-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

104
Patents

328.10928 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.11656 173.1
[M+Na]+ 351.09850 179.0
[M-H]- 327.10200 175.3
[M+NH4]+ 346.14310 183.8
[M+K]+ 367.07244 175.8
[M+H-H2O]+ 311.10654 165.2
[M+HCOO]- 373.10748 182.9
[M+CH3COO]- 387.12313 202.7
[M+Na-2H]- 349.08395 173.3
[M]+ 328.10873 174.4
[M]- 328.10983 174.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe