CID 119030931

1-[(tert-butoxy)carbonyl]-1h-pyrrolo[3,2-c]pyridin-5-ium-5-olate

Structural Information

Molecular Formula
C12H14N2O3
SMILES
CC(C)(C)OC(=O)N1C=CC2=C1C=C[N+](=C2)[O-]
InChI
InChI=1S/C12H14N2O3/c1-12(2,3)17-11(15)14-7-4-9-8-13(16)6-5-10(9)14/h4-8H,1-3H3
InChIKey
HRUZLVGCWPFKQF-UHFFFAOYSA-N
Compound name
tert-butyl 5-oxidopyrrolo[3,2-c]pyridin-5-ium-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

234.10045 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 235.107726 152.7
[M+Na]+ 257.089668 162.6
[M-H]- 233.093174 154.5
[M+NH4]+ 252.134273 170.4
[M+K]+ 273.063608 155.5
[M+H-H2O]+ 217.097710 151.1
[M+HCOO]- 279.098651 173.0
[M+CH3COO]- 293.114301 179.4
[M+Na-2H]- 255.075116 161.4
[M]+ 234.09990142 154.6
[M]- 234.10099858 154.6
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.