CID 84038456

1528549-03-2

Structural Information

Molecular Formula
C12H15ClN2O2
SMILES
CC(C)(C)OC(=O)N1CCC2=C(C=CN=C21)Cl
InChI
InChI=1S/C12H15ClN2O2/c1-12(2,3)17-11(16)15-7-5-8-9(13)4-6-14-10(8)15/h4,6H,5,7H2,1-3H3
InChIKey
YLTRPTRRNKYFGY-UHFFFAOYSA-N
Compound name
tert-butyl 4-chloro-2,3-dihydropyrrolo[2,3-b]pyridine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

21
Patents

254.0822 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.08948 155.4
[M+Na]+ 277.07142 167.3
[M+NH4]+ 272.11602 162.9
[M+K]+ 293.04536 163.6
[M-H]- 253.07492 155.1
[M+Na-2H]- 275.05687 159.4
[M]+ 254.08165 157.2
[M]- 254.08275 157.2
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