CID 49758903

144657-67-0

Structural Information

Molecular Formula
C13H16N2O3
SMILES
CC(C)(C)OC(=O)N1C=C(C2=C1N=CC=C2)CO
InChI
InChI=1S/C13H16N2O3/c1-13(2,3)18-12(17)15-7-9(8-16)10-5-4-6-14-11(10)15/h4-7,16H,8H2,1-3H3
InChIKey
XPXXDPUPBVIHGK-UHFFFAOYSA-N
Compound name
tert-butyl 3-(hydroxymethyl)pyrrolo[2,3-b]pyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

248.11609 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.123366 157.1
[M+Na]+ 271.105308 167.0
[M-H]- 247.108814 158.6
[M+NH4]+ 266.149913 174.6
[M+K]+ 287.079248 164.3
[M+H-H2O]+ 231.113350 150.6
[M+HCOO]- 293.114291 176.5
[M+CH3COO]- 307.129941 190.1
[M+Na-2H]- 269.090756 162.6
[M]+ 248.11554142 161.6
[M]- 248.11663858 161.6
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

patents stripe