CID 86269454

Tert-butyl 2-((1h-pyrrolo[2,3-b]pyridin-5-yl)oxy)-4-bromobenzoate

Structural Information

Molecular Formula
C18H17BrN2O3
SMILES
CC(C)(C)OC(=O)C1=C(C=C(C=C1)Br)OC2=CN=C3C(=C2)C=CN3
InChI
InChI=1S/C18H17BrN2O3/c1-18(2,3)24-17(22)14-5-4-12(19)9-15(14)23-13-8-11-6-7-20-16(11)21-10-13/h4-10H,1-3H3,(H,20,21)
InChIKey
QTUZSJSEZUZNAS-UHFFFAOYSA-N
Compound name
tert-butyl 4-bromo-2-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

92
Patents

388.04224 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.04952 184.8
[M+Na]+ 411.03146 196.6
[M-H]- 387.03496 191.9
[M+NH4]+ 406.07606 199.9
[M+K]+ 427.00540 184.8
[M+H-H2O]+ 371.03950 183.3
[M+HCOO]- 433.04044 201.4
[M+CH3COO]- 447.05609 211.2
[M+Na-2H]- 409.01691 189.9
[M]+ 388.04169 207.1
[M]- 388.04279 207.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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