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]+ 235.10773 152.7
[M+Na]+ 257.08967 162.6
[M-H]- 233.09317 154.5
[M+NH4]+ 252.13427 170.4
[M+K]+ 273.06361 155.5
[M+H-H2O]+ 217.09771 151.1
[M+HCOO]- 279.09865 173.0
[M+CH3COO]- 293.11430 179.4
[M+Na-2H]- 255.07512 161.4
[M]+ 234.09990 154.6
[M]- 234.10100 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.