CID 46318191

Tert-butyl 3-(hydroxymethyl)-5-methyl-1h-pyrrolo[2,3-b]pyridine-1-carboxylate

Structural Information

Molecular Formula
C14H18N2O3
SMILES
CC1=CC2=C(N=C1)N(C=C2CO)C(=O)OC(C)(C)C
InChI
InChI=1S/C14H18N2O3/c1-9-5-11-10(8-17)7-16(12(11)15-6-9)13(18)19-14(2,3)4/h5-7,17H,8H2,1-4H3
InChIKey
DJICFPSXUIFDTJ-UHFFFAOYSA-N
Compound name
tert-butyl 3-(hydroxymethyl)-5-methylpyrrolo[2,3-b]pyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

262.13174 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 263.139016 161.5
[M+Na]+ 285.120958 171.8
[M-H]- 261.124464 163.3
[M+NH4]+ 280.165563 178.7
[M+K]+ 301.094898 168.9
[M+H-H2O]+ 245.129000 155.2
[M+HCOO]- 307.129941 180.6
[M+CH3COO]- 321.145591 194.3
[M+Na-2H]- 283.106406 165.8
[M]+ 262.13119142 166.8
[M]- 262.13228858 166.8
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.