CID 45791321

942271-61-6

Structural Information

Molecular Formula
C16H23N3O4
SMILES
CC(C)(C)OC(=O)C1=C(C=C(C=C1)N2CCN(CC2)C)[N+](=O)[O-]
InChI
InChI=1S/C16H23N3O4/c1-16(2,3)23-15(20)13-6-5-12(11-14(13)19(21)22)18-9-7-17(4)8-10-18/h5-6,11H,7-10H2,1-4H3
InChIKey
PNTUIHOIJCQTSU-UHFFFAOYSA-N
Compound name
tert-butyl 4-(4-methylpiperazin-1-yl)-2-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

117
Patents

321.16885 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.176126 175.3
[M+Na]+ 344.158068 179.5
[M-H]- 320.161574 178.9
[M+NH4]+ 339.202673 186.0
[M+K]+ 360.132008 173.4
[M+H-H2O]+ 304.166110 171.2
[M+HCOO]- 366.167051 191.2
[M+CH3COO]- 380.182701 202.2
[M+Na-2H]- 342.143516 179.5
[M]+ 321.16830142 172.5
[M]- 321.16939858 172.5
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