CID 16450129

Tert-butyl 5-nitro-2,3-dihydro-1h-isoindole-2-carboxylate

Structural Information

Molecular Formula
C13H16N2O4
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)C=C(C=C2)[N+](=O)[O-]
InChI
InChI=1S/C13H16N2O4/c1-13(2,3)19-12(16)14-7-9-4-5-11(15(17)18)6-10(9)8-14/h4-6H,7-8H2,1-3H3
InChIKey
QKGLAXAXISGACQ-UHFFFAOYSA-N
Compound name
tert-butyl 5-nitro-1,3-dihydroisoindole-2-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

69
Patents

264.111 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.118276 159.4
[M+Na]+ 287.100218 166.1
[M-H]- 263.103724 163.0
[M+NH4]+ 282.144823 177.0
[M+K]+ 303.074158 160.6
[M+H-H2O]+ 247.108260 158.1
[M+HCOO]- 309.109201 179.7
[M+CH3COO]- 323.124851 189.4
[M+Na-2H]- 285.085666 165.9
[M]+ 264.11045142 159.6
[M]- 264.11154858 159.6
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