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

136
Patents

321.16885 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 322.17613 175.3
[M+Na]+ 344.15807 179.5
[M-H]- 320.16157 178.9
[M+NH4]+ 339.20267 186.0
[M+K]+ 360.13201 173.4
[M+H-H2O]+ 304.16611 171.2
[M+HCOO]- 366.16705 191.2
[M+CH3COO]- 380.18270 202.2
[M+Na-2H]- 342.14352 179.5
[M]+ 321.16830 172.5
[M]- 321.16940 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