CID 138039396

2241129-70-2

Structural Information

Molecular Formula
C14H17BrN2O4
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C=CC(=C2C1)[N+](=O)[O-])Br
InChI
InChI=1S/C14H17BrN2O4/c1-14(2,3)21-13(18)16-7-6-9-10(8-16)12(17(19)20)5-4-11(9)15/h4-5H,6-8H2,1-3H3
InChIKey
VRRHHHUEYIJZCZ-UHFFFAOYSA-N
Compound name
tert-butyl 5-bromo-8-nitro-3,4-dihydro-1H-isoquinoline-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

356.03717 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 357.04445 174.4
[M+Na]+ 379.02639 183.3
[M-H]- 355.02989 179.9
[M+NH4]+ 374.07099 190.3
[M+K]+ 395.00033 169.2
[M+H-H2O]+ 339.03443 177.6
[M+HCOO]- 401.03537 189.8
[M+CH3COO]- 415.05102 203.2
[M+Na-2H]- 377.01184 181.4
[M]+ 356.03662 192.4
[M]- 356.03772 192.4
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.