CID 71300243

Tert-butyl 4-(3-bromo-5-nitropyridin-4-yl)piperazine-1-carboxylate

Structural Information

Molecular Formula
C14H19BrN4O4
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)C2=C(C=NC=C2[N+](=O)[O-])Br
InChI
InChI=1S/C14H19BrN4O4/c1-14(2,3)23-13(20)18-6-4-17(5-7-18)12-10(15)8-16-9-11(12)19(21)22/h8-9H,4-7H2,1-3H3
InChIKey
DJHNIZVQJYVQNH-UHFFFAOYSA-N
Compound name
tert-butyl 4-(3-bromo-5-nitropyridin-4-yl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

386.05896 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.06624 179.0
[M+Na]+ 409.04818 186.7
[M-H]- 385.05168 184.1
[M+NH4]+ 404.09278 189.9
[M+K]+ 425.02212 172.4
[M+H-H2O]+ 369.05622 180.4
[M+HCOO]- 431.05716 192.2
[M+CH3COO]- 445.07281 207.1
[M+Na-2H]- 407.03363 185.4
[M]+ 386.05841 195.2
[M]- 386.05951 195.2
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

No patent data available for this compound.