CID 9965968

Methyl 2-((tert-butoxycarbonyl)amino)-3-nitrobenzoate

Structural Information

Molecular Formula
C13H16N2O6
SMILES
CC(C)(C)OC(=O)NC1=C(C=CC=C1[N+](=O)[O-])C(=O)OC
InChI
InChI=1S/C13H16N2O6/c1-13(2,3)21-12(17)14-10-8(11(16)20-4)6-5-7-9(10)15(18)19/h5-7H,1-4H3,(H,14,17)
InChIKey
VEDIIGMQOAWKGH-UHFFFAOYSA-N
Compound name
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

110
Patents

296.10083 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.10811 163.1
[M+Na]+ 319.09005 168.7
[M-H]- 295.09355 167.1
[M+NH4]+ 314.13465 177.5
[M+K]+ 335.06399 164.8
[M+H-H2O]+ 279.09809 161.3
[M+HCOO]- 341.09903 186.3
[M+CH3COO]- 355.11468 197.1
[M+Na-2H]- 317.07550 168.9
[M]+ 296.10028 165.3
[M]- 296.10138 165.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe