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

30
Patents

248.11609 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.12337 157.1
[M+Na]+ 271.10531 167.0
[M-H]- 247.10881 158.6
[M+NH4]+ 266.14991 174.6
[M+K]+ 287.07925 164.3
[M+H-H2O]+ 231.11335 150.6
[M+HCOO]- 293.11429 176.5
[M+CH3COO]- 307.12994 190.1
[M+Na-2H]- 269.09076 162.6
[M]+ 248.11554 161.6
[M]- 248.11664 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