CID 16217917

4-(boc-piperazin-1-yl)-3-nitrobenzoic acid

Structural Information

Molecular Formula
C16H21N3O6
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=C(C=C2)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C16H21N3O6/c1-16(2,3)25-15(22)18-8-6-17(7-9-18)12-5-4-11(14(20)21)10-13(12)19(23)24/h4-5,10H,6-9H2,1-3H3,(H,20,21)
InChIKey
CYGRJUZYSXUAMM-UHFFFAOYSA-N
Compound name
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-3-nitrobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

351.14304 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.15032 178.1
[M+Na]+ 374.13226 181.4
[M-H]- 350.13576 180.4
[M+NH4]+ 369.17686 186.5
[M+K]+ 390.10620 175.8
[M+H-H2O]+ 334.14030 174.3
[M+HCOO]- 396.14124 192.1
[M+CH3COO]- 410.15689 203.2
[M+Na-2H]- 372.11771 181.6
[M]+ 351.14249 174.8
[M]- 351.14359 174.8
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