CID 49759073

Tert-butyl 4-{1h-pyrrolo[2,3-b]pyridin-3-ylmethyl}piperazine-1-carboxylate

Structural Information

Molecular Formula
C17H24N4O2
SMILES
CC(C)(C)OC(=O)N1CCN(CC1)CC2=CNC3=C2C=CC=N3
InChI
InChI=1S/C17H24N4O2/c1-17(2,3)23-16(22)21-9-7-20(8-10-21)12-13-11-19-15-14(13)5-4-6-18-15/h4-6,11H,7-10,12H2,1-3H3,(H,18,19)
InChIKey
VLYSQQLGOQCNQR-UHFFFAOYSA-N
Compound name
tert-butyl 4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)piperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

316.1899 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 317.19718 179.4
[M+Na]+ 339.17912 185.6
[M-H]- 315.18262 180.0
[M+NH4]+ 334.22372 190.4
[M+K]+ 355.15306 180.9
[M+H-H2O]+ 299.18716 169.6
[M+HCOO]- 361.18810 191.4
[M+CH3COO]- 375.20375 202.6
[M+Na-2H]- 337.16457 181.7
[M]+ 316.18935 177.9
[M]- 316.19045 177.9
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.