CID 15169652

138385-00-9

Structural Information

Molecular Formula
C16H22N2O6S
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C16H22N2O6S/c1-16(2,3)24-15(21)17-8-10-18(11-9-17)25(22,23)13-6-4-12(5-7-13)14(19)20/h4-7H,8-11H2,1-3H3,(H,19,20)
InChIKey
BXAHCUDDQZXTCY-UHFFFAOYSA-N
Compound name
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

66
Patents

370.11984 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.12712 181.8
[M+Na]+ 393.10906 189.3
[M+NH4]+ 388.15366 184.8
[M+K]+ 409.08300 186.3
[M-H]- 369.11256 179.6
[M+Na-2H]- 391.09451 184.3
[M]+ 370.11929 182.2
[M]- 370.12039 182.2
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

patents stripe