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

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 182.9
[M+Na]+ 393.10906 187.3
[M-H]- 369.11256 184.9
[M+NH4]+ 388.15366 191.7
[M+K]+ 409.08300 185.0
[M+H-H2O]+ 353.11710 175.4
[M+HCOO]- 415.11804 190.0
[M+CH3COO]- 429.13369 208.2
[M+Na-2H]- 391.09451 183.8
[M]+ 370.11929 184.0
[M]- 370.12039 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