CID 11834941

1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazino)ethyl 4-nitrobenzoate maleate hemihydrate

Structural Information

Molecular Formula
C26H27N3O6S
SMILES
CS(=O)(=O)C1=CC=C(C=C1)C(CN2CCN(CC2)C3=CC=CC=C3)OC(=O)C4=CC=C(C=C4)[N+](=O)[O-]
InChI
InChI=1S/C26H27N3O6S/c1-36(33,34)24-13-9-20(10-14-24)25(35-26(30)21-7-11-23(12-8-21)29(31)32)19-27-15-17-28(18-16-27)22-5-3-2-4-6-22/h2-14,25H,15-19H2,1H3
InChIKey
YOWRMONOELEEAG-UHFFFAOYSA-N
Compound name
[1-(4-methylsulfonylphenyl)-2-(4-phenylpiperazin-1-yl)ethyl] 4-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

509.16205 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 510.16933 217.2
[M+Na]+ 532.15127 217.2
[M-H]- 508.15477 225.4
[M+NH4]+ 527.19587 218.1
[M+K]+ 548.12521 208.4
[M+H-H2O]+ 492.15931 209.1
[M+HCOO]- 554.16025 226.4
[M+CH3COO]- 568.17590 231.7
[M+Na-2H]- 530.13672 219.6
[M]+ 509.16150 214.2
[M]- 509.16260 214.2
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.