CID 15169652

4-({4-[(tert-butoxy)carbonyl]piperazin-1-yl}sulfonyl)benzoic acid

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

38
Patents

370.11984 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.127116 182.9
[M+Na]+ 393.109058 187.3
[M-H]- 369.112564 184.9
[M+NH4]+ 388.153663 191.7
[M+K]+ 409.082998 185.0
[M+H-H2O]+ 353.117100 175.4
[M+HCOO]- 415.118041 190.0
[M+CH3COO]- 429.133691 208.2
[M+Na-2H]- 391.094506 183.8
[M]+ 370.11929142 184.0
[M]- 370.12038858 184.0
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

patents stripe