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]+ 263.13902 161.5
[M+Na]+ 285.12096 171.8
[M-H]- 261.12446 163.3
[M+NH4]+ 280.16556 178.7
[M+K]+ 301.09490 168.9
[M+H-H2O]+ 245.12900 155.2
[M+HCOO]- 307.12994 180.6
[M+CH3COO]- 321.14559 194.3
[M+Na-2H]- 283.10641 165.8
[M]+ 262.13119 166.8
[M]- 262.13229 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.