CID 16217917

870703-72-3

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 175.4
[M+Na]+ 374.13226 184.8
[M+NH4]+ 369.17686 178.9
[M+K]+ 390.10620 185.5
[M-H]- 350.13576 175.7
[M+Na-2H]- 372.11771 178.2
[M]+ 351.14249 176.2
[M]- 351.14359 176.2
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